2-[(3S,7R)-7-cyclopentyl-2-oxidanylidene-3-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]ethanoic acid

Systemtic Name: 2-[(3S,7R)-7-cyclopentyl-2-oxidanylidene-3-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]ethanoic acid Openeye Name: 2-[(3S,7R)-7-cyclopentyl-2-oxo-3-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]azepan-1-yl]acetic acid CAS Name: 2-[(3S,7R)-7-cyclopentyl-3-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-2-oxo-1-azepanyl]acetic acid IUPAC Name: 2-[(3S,7R)-7-cyclopentyl-2-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]azepan-1-yl]acetic acid Traditional Name: 2-[(3S,7R)-7-cyclopentyl-2-keto-3-[[(2S)-2-mercapto-3-phenyl-propanoyl]amino]azepan-1-yl]acetic acid Formula: C22H30N2O4S MolecularWeight: 418.5496

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)C2CCCC(C(=O)N2CC(=O)O)NC(=O)C(CC3=CC=CC=C3)S

Isomeric SMILES

C1CCC(C1)[C@H]2CCC[C@@H](C(=O)N2CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)S

InChI

InChI=1S/C22H30N2O4S/c25-20(26)14-24-18(16-9-4-5-10-16)12-6-11-17(22(24)28)23-21(27)19(29)13-15-7-2-1-3-8-15/h1-3,7-8,16-19,29H,4-6,9-14H2,(H,23,27)(H,25,26)/t17-,18+,19-/m0/s1