2-[(3S)-3-[[(2S)-3-cyclohexyl-2-sulfanyl-propanoyl]amino]-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoic acid

Systemtic Name: 2-[(3S)-3-[[(2S)-3-cyclohexyl-2-sulfanyl-propanoyl]amino]-2-oxidanylidene-4,5-dihydro-3H-1-benzazepin-1-yl]ethanoic acid Openeye Name: 2-[(3S)-3-[[(2S)-3-cyclohexyl-2-sulfanyl-propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid CAS Name: 2-[(3S)-3-[[(2S)-3-cyclohexyl-2-mercapto-1-oxopropyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid IUPAC Name: 2-[(3S)-3-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid Traditional Name: 2-[(3S)-3-[[(2S)-3-cyclohexyl-2-mercapto-propanoyl]amino]-2-keto-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid Formula: C21H28N2O4S MolecularWeight: 404.52302

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CC(C(=O)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)O)S

Isomeric SMILES

C1CCC(CC1)C[C@@H](C(=O)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O)S

InChI

InChI=1S/C21H28N2O4S/c24-19(25)13-23-17-9-5-4-8-15(17)10-11-16(21(23)27)22-20(26)18(28)12-14-6-2-1-3-7-14/h4-5,8-9,14,16,18,28H,1-3,6-7,10-13H2,(H,22,26)(H,24,25)/t16-,18-/m0/s1