ethyl (2S,5S)-5-[[(2S)-2-azanyl-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxidanylidene-hexanoate hydrochloride

Systemtic Name: ethyl (2S,5S)-5-[[(2S)-2-azanyl-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxidanylidene-hexanoate hydrochloride Openeye Name: ethyl (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxo-hexanoate hydrochloride CAS Name: (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)-1-oxopropyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-[2-(methylthio)ethyl]-4-oxohexanoic acid ethyl ester hydrochloride IUPAC Name: ethyl (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate hydrochloride Traditional Name: (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-4-keto-2-[2-(methylthio)ethyl]hexanoic acid ethyl ester hydrochloride Formula: C30H41Cl3FN3O4S MolecularWeight: 665.086643

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCSC)CC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(CC2=CC=C(C=C2)F)N.Cl

Isomeric SMILES

CCOC(=O)[C@H](CCSC)CC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N.Cl

InChI

InChI=1S/C30H40Cl2FN3O4S.ClH/c1-3-40-30(39)23(11-16-41-2)20-28(37)27(35-29(38)26(34)18-21-7-9-24(33)10-8-21)19-22-5-4-6-25(17-22)36(14-12-31)15-13-32;/h4-10,17,23,26-27H,3,11-16,18-20,34H2,1-2H3,(H,35,38);1H/t23-,26+,27+;/m1./s1