(2S)-2-[[5,7-bis(chloranyl)-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-(thiophen-2-ylcarbonylamino)propanoic acid

Systemtic Name: (2S)-2-[[5,7-bis(chloranyl)-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-6-yl]carbonylamino]-3-(thiophen-2-ylcarbonylamino)propanoic acid Openeye Name: (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid CAS Name: (2S)-2-[[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)-1-oxoprop-2-enyl]-3,4-dihydro-1H-isoquinolin-6-yl]-oxomethyl]amino]-3-[[oxo(thiophen-2-yl)methyl]amino]propanoic acid IUPAC Name: (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid Traditional Name: (2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)acryloyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(2-thenoylamino)propionic acid Formula: C27H23Cl2N3O6S MolecularWeight: 588.45902

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC(=C(C(=C21)Cl)C(=O)NC(CNC(=O)C3=CC=CS3)C(=O)O)Cl)C(=O)C=CC4=CC=CC=C4O

Isomeric SMILES

C1CN(CC2=CC(=C(C(=C21)Cl)C(=O)N[C@@H](CNC(=O)C3=CC=CS3)C(=O)O)Cl)C(=O)/C=C/C4=CC=CC=C4O

InChI

InChI=1S/C27H23Cl2N3O6S/c28-18-12-16-14-32(22(34)8-7-15-4-1-2-5-20(15)33)10-9-17(16)24(29)23(18)26(36)31-19(27(37)38)13-30-25(35)21-6-3-11-39-21/h1-8,11-12,19,33H,9-10,13-14H2,(H,30,35)(H,31,36)(H,37,38)/b8-7+/t19-/m0/s1