AC1L3X5K

methyl (2S)-2-[[2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoate;hydrochloride

Also Known As: N-(N-((4-(Bis(2-chloroethyl)amino)phenyl)acetyl)-DL-leucyl)-L-histidine methyl ester, monohydrochloride|L-Histidine, N-(N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-DL-leucyl)-, methyl ester, monohydrochloride|2-[(2-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxyethylidene)amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-4-methylpentanimidic acid--hydrogen chloride (1/1)|2-[(2-{4-[Bis(2-chloroethyl)amino]phenyl}-1-hydroxyethylidene)amino]-N-[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-4-methylpentanimidic acid--hydrogen chloride (1/1)|L-Histidine, N-[N-[[4-[bis(2-chloroethyl)amino]phenyl]acetyl]-DL-leucyl]-, methyl ester, monohydrochloride|methyl (2S)-2-[[2-[[2-[4-[bis(2-chloroethyl)amino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoate hydrochloride

Molecular Formula	C25H36Cl3N5O4
Molecular Weight	575.1833 g/mol
LogP	3.0894
Topological Polar Surface Area	116.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	6
Rotatable Bonds	16
Exact Mass	575.1833
Monoisotopic Mass	575.1833
Heavy Atoms	37
Complexity	685.0

Chemical Identifiers

CAS Number	42575-84-8
SMILES	CC(C)CC(C(=O)N[C@@H](CC1=CN=CN1)C(=O)OC)NC(=O)CC2=CC=C(C=C2)N(CCCl)CCCl.Cl
InChIKey	KXGVDKDKCJEZAR-DZSUWJOWSA-N