CGP 42112, AT2 receptor ligand

Key facts

CAS number

127060-75-7

Purity

> 98%

Form

Solid

Molecular weight

1052.2 Da

Molecular formula

C₅₂H₆₉N₁₃O₁₁

PubChem identifier

123794

Nature

Synthetic

Solubility

Soluble in water.

Biochemical name

Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH

Canonical SMILES

CCC(C)C(C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CN=CN2)NC(=O)C(CCCCNC(=O)C(CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5

InChI

InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1

InChIKey

UXGNARZDONUMMK-LRMQDCNJSA-N

IUPAC name

(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid