3-phenylpropyl 5-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate

Systemtic Name: 3-phenylpropyl 5-[[4-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[4-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[4-(azepane-1-carbonyl)phenyl]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[[4-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C28H35N3O4S MolecularWeight: 509.6602

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCCC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C28H35N3O4S/c32-25(13-8-14-26(33)35-21-9-12-22-10-4-3-5-11-22)30-28(36)29-24-17-15-23(16-18-24)27(34)31-19-6-1-2-7-20-31/h3-5,10-11,15-18H,1-2,6-9,12-14,19-21H2,(H2,29,30,32,36)