K 41498, CRF2 antagonist

Key facts

CAS number

74434-59-6

Purity

>90%

Form

Solid

form

Molecular weight

4599 Da

Molecular formula

C₂₀₂H₃₄₆N₅₆O₆₃S

PubChem

16132335

Nature

Synthetic

Solubility

Soluble in water

Biochemical name

Sauvagine

Canonical smiles

CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)

Isomeric smiles

CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]3CCC(=O)N3

InChi

InChI=1S/C202H346N56O63S/c1-29-103(20)156(162(212)283)251-199(320)161(110(27)261)256-191(312)137(92-155(281)282)247-186(307)132(87-101(16)17)243-185(306)131(86-100(14)15)242-183(304)129(84-98(10)11)239-172(293)116(51-43-78-218-202(215)216)228-188(309)135(90-146(211)266)246-189(310)134(89-145(210)265)238-164(285)109(26)220-163(284)108(25)221-166(287)118(54-63-142(207)262)229-173(294)119(55-64-143(208)263)230-167(288)111(46-34-38-73-203)224-175(296)121(58-67-149(269)270)232-169(290)113(48-36-40-75-205)225-176(297)122(59-68-150(271)272)233-174(295)120(56-65-144(209)264)231-168(289)112(47-35-39-74-204)226-177(298)124(61-70-152(275)276)236-195(316)157(104(21)30-2)252-179(300)125(62-71-153(277)278)237-196(317)158(105(22)31-3)253-180(301)126(72-81-322-28)235-170(291)114(49-37-41-76-206)223-171(292)115(50-42-77-217-201(213)214)227-181(302)127(82-96(6)7)241-184(305)130(85-99(12)13)240-178(299)123(60-69-151(273)274)234-182(303)128(83-97(8)9)245-192(313)138(94-259)249-187(308)133(88-102(18)19)244-190(311)136(91-154(279)280)248-197(318)159(106(23)32-4)254-193(314)139(95-260)250-198(319)160(107(24)33-5)255-194(315)140-52-44-80-258(140)200(321)141-53-45-79-257(141)148(268)93-219-165(286)117-57-66-147(267)222-117/h96-141,156-161,259-261H,29-95,203-206H2,1-28H3,(H2,207,262)(H2,208,263)(H2,209,264)(H2,210,265)(H2,211,266)(H2,212,283)(H,219,286)(H,220,284)(H,221,287)(H,222,267)(H,223,292)(H,224,296)(H,225,297)(H,226,298)(H,227,302)(H,228,309)(H,229,294)(H,230,288)(H,231,289)(H,232,290)(H,233,295)(H,234,303)(H,235,291)(H,236,316)(H,237,317)(H,238,285)(H,239,293)(H,240,299)(H,241,305)(H,242,304)(H,243,306)(H,244,311)(H,245,313)(H,246,310)(H,247,307)(H,248,318)(H,249,308)(H,250,319)(H,251,320)(H,252,300)(H,253,301)(H,254,314)(H,255,315)(H,256,312)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H4,213,214,217)(H4,215,216,218)/t103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,156-,157-,158-,159-,160-,161-/m0/s1

InChiKey

ILCVKEBXPLEGOY-ZLFMSJRASA-N

IUPAC Name

(4S)-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid