L-2-(2-AMINO-1,4,5,6-TETRAHYDRO-4-PYRIMIDINYL)-N-[[(A-CARBOXYPHENETHYL)AMINO]CARBONYL]GLYCYL-N-(A-FORMYLPHENETHYL)-L-LEUCINAMIDE, STEREOISOMER

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

Structure

InChI Key CBJWBVHEULLOMM-UHFFFAOYSA-N
Smiles O=CC(N(C(=O)CNC(=O)NC(C(=O)O)CC=1C=CC=CC1)C(C(=O)N)(CC(C)C)C2N=C(N)NCC2)CC=3C=CC=CC3
InChI
InChI=1/C31H41N7O6/c1-20(2)17-31(28(32)43,25-13-14-34-29(33)37-25)38(23(19-39)15-21-9-5-3-6-10-21)26(40)18-35-30(44)36-24(27(41)42)16-22-11-7-4-8-12-22/h3-12,19-20,23-25H,13-18H2,1-2H3,(H2,32,43)(H,41,42)(H3,33,34,37)(H2,35,36,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H41N7O6
Molecular Weight 607.31
AlogP 2.03
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 211.29
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 51759-76-3
NORMAN SUSDAT
CONTENTS