(2S)-2-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-oxidanylidene-5-[[4-(phenylmethylsulfanyl)phenyl]amino]pentanoic acid

Systemtic Name: (2S)-2-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-oxidanylidene-5-[[4-(phenylmethylsulfanyl)phenyl]amino]pentanoic acid Openeye Name: (2S)-5-(4-benzylsulfanylanilino)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-[[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-5-oxo-5-[4-(phenylmethylthio)anilino]pentanoic acid IUPAC Name: (2S)-5-(4-benzylsulfanylanilino)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-[4-(benzylthio)anilino]-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-keto-valeric acid Formula: C33H33N7O4S MolecularWeight: 623.72462

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=CC=C(C=C2)NC(=O)CCC(C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N

Isomeric SMILES

C1=CC=C(C=C1)CSC2=CC=C(C=C2)NC(=O)CC[C@@H](C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N

InChI

InChI=1S/C33H33N7O4S/c34-29-28-23(18-36-30(28)40-33(35)39-29)11-8-20-6-9-22(10-7-20)31(42)38-26(32(43)44)16-17-27(41)37-24-12-14-25(15-13-24)45-19-21-4-2-1-3-5-21/h1-7,9-10,12-15,18,26H,8,11,16-17,19H2,(H,37,41)(H,38,42)(H,43,44)(H5,34,35,36,39,40)/t26-/m0/s1