ETHYL N-[3-[BIS(2-CHLOROETHYL)AMINO]-N-[N-(4-FLUORO-3-PHENYL-L-ALANYL)GLYCYL]-3-PHENYL-L-ALANYL]-L-NORVALINATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80954613

Structure

InChI Key MCGIGMPPRWHWAP-UHFFFAOYSA-N
Smiles O=C(OCC)C(NC(=O)C(NC(=O)CNC(=O)C(N)CC1=CC=C(F)C=C1)CC=2C=CC=C(C2)N(CCCl)CCCl)CCC
InChI
InChI=1/C31H42Cl2FN5O5/c1-3-6-26(31(43)44-4-2)38-30(42)27(19-22-7-5-8-24(17-22)39(15-13-32)16-14-33)37-28(40)20-36-29(41)25(35)18-21-9-11-23(34)12-10-21/h5,7-12,17,25-27H,3-4,6,13-16,18-20,35H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H42Cl2FN5O5
Molecular Weight 653.25
AlogP 5.19
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 19.0
Polar Surface Area 153.33
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 32976-86-6
NORMAN SUSDAT
PubChem 118020
CONTENTS