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

Systemtic Name: 3-[[(4S)-4-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-5-methoxy-5-oxidanylidene-pentanoyl]amino]naphthalene-2-carboxylic acid Openeye Name: 3-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxo-pentanoyl]amino]naphthalene-2-carboxylic acid CAS Name: 3-[[(4S)-4-[[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]-5-methoxy-1,5-dioxopentyl]amino]-2-naphthalenecarboxylic acid IUPAC Name: 3-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]naphthalene-2-carboxylic acid Traditional Name: 3-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-keto-5-methoxy-pentanoyl]amino]-2-naphthoic acid Formula: C32H31N7O6 MolecularWeight: 609.63184

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCC(=O)NC1=CC2=CC=CC=C2C=C1C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N

Isomeric SMILES

COC(=O)[C@H](CCC(=O)NC1=CC2=CC=CC=C2C=C1C(=O)O)NC(=O)C3=CC=C(C=C3)CCC4=CNC5=C4C(=NC(=N5)N)N

InChI

InChI=1S/C32H31N7O6/c1-45-31(44)23(12-13-25(40)36-24-15-20-5-3-2-4-19(20)14-22(24)30(42)43)37-29(41)18-9-6-17(7-10-18)8-11-21-16-35-28-26(21)27(33)38-32(34)39-28/h2-7,9-10,14-16,23H,8,11-13H2,1H3,(H,36,40)(H,37,41)(H,42,43)(H5,33,34,35,38,39)/t23-/m0/s1