(2S)-2-[[4-(dihexylamino)-1,1-bis(oxidanylidene)thiophen-3-yl]amino]-3-[4-(4-methylpiperazin-1-yl)carbonyloxyphenyl]propanoic acid

Systemtic Name: (2S)-2-[[4-(dihexylamino)-1,1-bis(oxidanylidene)thiophen-3-yl]amino]-3-[4-(4-methylpiperazin-1-yl)carbonyloxyphenyl]propanoic acid Openeye Name: (2S)-2-[[4-(dihexylamino)-1,1-dioxo-3-thienyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid CAS Name: (2S)-2-[[4-(dihexylamino)-1,1-dioxo-3-thiophenyl]amino]-3-[4-[(4-methyl-1-piperazinyl)-oxomethoxy]phenyl]propanoic acid IUPAC Name: (2S)-2-[[4-(dihexylamino)-1,1-dioxothiophen-3-yl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propanoic acid Traditional Name: (2S)-2-[[4-(dihexylamino)-1,1-diketo-3-thienyl]amino]-3-[4-(4-methylpiperazine-1-carbonyl)oxyphenyl]propionic acid Formula: C31H48N4O6S MolecularWeight: 604.80102

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CCCCCC)C1=CS(=O)(=O)C=C1NC(CC2=CC=C(C=C2)OC(=O)N3CCN(CC3)C)C(=O)O

Isomeric SMILES

CCCCCCN(CCCCCC)C1=CS(=O)(=O)C=C1N[C@@H](CC2=CC=C(C=C2)OC(=O)N3CCN(CC3)C)C(=O)O

InChI

InChI=1S/C31H48N4O6S/c1-4-6-8-10-16-34(17-11-9-7-5-2)29-24-42(39,40)23-28(29)32-27(30(36)37)22-25-12-14-26(15-13-25)41-31(38)35-20-18-33(3)19-21-35/h12-15,23-24,27,32H,4-11,16-22H2,1-3H3,(H,36,37)/t27-/m0/s1