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

Systemtic Name: 3-phenylpropyl 5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-oxidanylidene-pentanoate Openeye Name: 3-phenylpropyl 5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-oxo-pentanoate CAS Name: 5-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-5-oxopentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-oxopentanoate Traditional Name: 5-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-5-keto-valeric acid 3-phenylpropyl ester Formula: C27H35N3O5S2 MolecularWeight: 545.7139

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H35N3O5S2/c31-25(13-8-14-26(32)35-21-9-12-22-10-4-3-5-11-22)29-27(36)28-23-15-17-24(18-16-23)37(33,34)30-19-6-1-2-7-20-30/h3-5,10-11,15-18H,1-2,6-9,12-14,19-21H2,(H2,28,29,31,36)