3-[[(4S)-4-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]benzoic acid

Systemtic Name: 3-[[(4S)-4-[[4-[3-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]phenyl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]benzoic acid Openeye Name: 3-[[(4S)-4-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]benzoic acid CAS Name: 3-[[(4S)-4-[[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]phenyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]benzoic acid IUPAC Name: 3-[[(4S)-4-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]benzoic acid Traditional Name: 3-[[(4S)-4-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]benzoic acid Formula: C28H29N7O6 MolecularWeight: 559.57316

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)NC(=O)CCC(C(=O)O)NC(=O)C2=CC=C(C=C2)CCCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)NC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)CCCC3=CNC4=C3C(=NC(=N4)N)N)C(=O)O

InChI

InChI=1S/C28H29N7O6/c29-23-22-18(14-31-24(22)35-28(30)34-23)5-1-3-15-7-9-16(10-8-15)25(37)33-20(27(40)41)11-12-21(36)32-19-6-2-4-17(13-19)26(38)39/h2,4,6-10,13-14,20H,1,3,5,11-12H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41)(H5,29,30,31,34,35)/t20-/m0/s1