ETHYL N-(N2-(3-(BIS(2-CHLOROETHYL)AMINO)-3-PHENYL-L-ALANYL)-N5-(IMINO(NITROAMINO)METHYL)-L-ORNITHYL)-L-NORVALINATE MONOHYDROBROMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30189397

Structure

InChI Key ODJVXBXZQHPSNS-GSJIPYROSA-N
Smiles Br.CCCC(NC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)C(N)C(N(CCCl)CCCl)c1ccccc1)C(=O)OCC
InChI
InChI=1S/C26H42Cl2N8O6/c1-3-9-20(25(39)42-4-2)33-23(37)19(12-8-15-31-26(30)34-36(40)41)32-24(38)21(29)22(18-10-6-5-7-11-18)35(16-13-27)17-14-28/h5-7,10-11,19-22H,3-4,8-9,12-17,29H2,1-2H3,(H,32,38)(H,33,37)(H3,30,31,34)/t19-,20-,21-,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42Cl2N8O6
Molecular Weight 632.26
AlogP 2.93
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 20.0
Polar Surface Area 211.79
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 35849-53-7
NORMAN SUSDAT
PubChem 56843085
ChemSpider 21229984.0
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