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]benzoic 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]benzoic 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]benzoic 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]benzoic 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]benzoic 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]benzoic acid Formula: C28H29N7O6 MolecularWeight: 559.57316

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCC(=O)NC1=CC=CC(=C1)C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N

Isomeric SMILES

COC(=O)[C@H](CCC(=O)NC1=CC=CC(=C1)C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N

InChI

InChI=1S/C28H29N7O6/c1-41-27(40)20(11-12-21(36)32-19-4-2-3-17(13-19)26(38)39)33-25(37)16-8-5-15(6-9-16)7-10-18-14-31-24-22(18)23(29)34-28(30)35-24/h2-6,8-9,13-14,20H,7,10-12H2,1H3,(H,32,36)(H,33,37)(H,38,39)(H5,29,30,31,34,35)/t20-/m0/s1