(E)-7-azanyl-2-[[(5-isoquinolin-4-yl-1H-pyrrol-2-yl)carbonylamino]-(3-phenylpropanoyl)amino]-7-oxidanylidene-hept-2-enoic acid

Systemtic Name: (E)-7-azanyl-2-[[(5-isoquinolin-4-yl-1H-pyrrol-2-yl)carbonylamino]-(3-phenylpropanoyl)amino]-7-oxidanylidene-hept-2-enoic acid Openeye Name: (E)-7-amino-2-[[[5-(4-isoquinolyl)-1H-pyrrole-2-carbonyl]amino]-(3-phenylpropanoyl)amino]-7-oxo-hept-2-enoic acid CAS Name: (E)-7-amino-2-[[[[5-(4-isoquinolinyl)-1H-pyrrol-2-yl]-oxomethyl]amino]-(1-oxo-3-phenylpropyl)amino]-7-oxo-2-heptenoic acid IUPAC Name: (E)-7-amino-2-[[(5-isoquinolin-4-yl-1H-pyrrole-2-carbonyl)amino]-(3-phenylpropanoyl)amino]-7-oxohept-2-enoic acid Traditional Name: (E)-7-amino-2-[hydrocinnamoyl-[[5-(4-isoquinolyl)-1H-pyrrole-2-carbonyl]amino]amino]-7-keto-hept-2-enoic acid Formula: C30H29N5O5 MolecularWeight: 539.58176

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)N(C(=CCCCC(=O)N)C(=O)O)NC(=O)C2=CC=C(N2)C3=CN=CC4=CC=CC=C43

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)N(/C(=C/CCCC(=O)N)/C(=O)O)NC(=O)C2=CC=C(N2)C3=CN=CC4=CC=CC=C43

InChI

InChI=1S/C30H29N5O5/c31-27(36)13-7-6-12-26(30(39)40)35(28(37)17-14-20-8-2-1-3-9-20)34-29(38)25-16-15-24(33-25)23-19-32-18-21-10-4-5-11-22(21)23/h1-5,8-12,15-16,18-19,33H,6-7,13-14,17H2,(H2,31,36)(H,34,38)(H,39,40)/b26-12+