(2S)-2-[[(3S)-1-(carboxymethyl)-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-(5-chloranyl-1-methyl-2-pyridin-3-yl-indol-3-yl)hexanoyloxy]ethylamino]hexanoic acid

Systemtic Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-(5-chloranyl-1-methyl-2-pyridin-3-yl-indol-3-yl)hexanoyloxy]ethylamino]hexanoic acid Openeye Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-[5-chloro-1-methyl-2-(3-pyridyl)indol-3-yl]hexanoyloxy]ethylamino]hexanoic acid CAS Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-[5-chloro-1-methyl-2-(3-pyridinyl)-3-indolyl]-1-oxohexoxy]ethylamino]hexanoic acid IUPAC Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoyloxy]ethylamino]hexanoic acid Traditional Name: (2S)-2-[[(3S)-1-(carboxymethyl)-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-6-[2-[6-[5-chloro-1-methyl-2-(3-pyridyl)indol-3-yl]hexanoyloxy]ethylamino]hexanoic acid Formula: C40H48ClN5O7 MolecularWeight: 746.29142

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CN=CC=C3)CCCCCC(=O)OCCNCCCCC(C(=O)O)NC4CCC5=CC=CC=C5N(C4=O)CC(=O)O

Isomeric SMILES

CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CN=CC=C3)CCCCCC(=O)OCCNCCCC[C@@H](C(=O)O)N[C@H]4CCC5=CC=CC=C5N(C4=O)CC(=O)O

InChI

InChI=1S/C40H48ClN5O7/c1-45-35-19-17-29(41)24-31(35)30(38(45)28-11-9-21-43-25-28)12-3-2-4-15-37(49)53-23-22-42-20-8-7-13-33(40(51)52)44-32-18-16-27-10-5-6-14-34(27)46(39(32)50)26-36(47)48/h5-6,9-11,14,17,19,21,24-25,32-33,42,44H,2-4,7-8,12-13,15-16,18,20,22-23,26H2,1H3,(H,47,48)(H,51,52)/t32-,33-/m0/s1