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

Systemtic Name: (2S)-2-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-[(2-hydroxyphenyl)amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-(2-hydroxyanilino)-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-(2-hydroxyanilino)-5-oxopentanoic acid IUPAC Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-(2-hydroxyanilino)-5-oxopentanoic acid Traditional Name: (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-(2-hydroxyanilino)-5-keto-valeric acid Formula: C26H27N7O5 MolecularWeight: 517.53648

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)CCC(C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)O

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)O

InChI

InChI=1S/C26H27N7O5/c27-22-21-16(13-29-23(21)33-26(28)32-22)10-7-14-5-8-15(9-6-14)24(36)31-18(25(37)38)11-12-20(35)30-17-3-1-2-4-19(17)34/h1-6,8-9,13,18,34H,7,10-12H2,(H,30,35)(H,31,36)(H,37,38)(H5,27,28,29,32,33)/t18-/m0/s1