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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10966062

Structure

InChI Key BHUOMNOHBBYDEL-UHFFFAOYSA-N
Smiles O=CC(N(C(=O)CNC(=O)NC(C(=O)O)CC=1C=CC=CC1)C(C(=O)N)(C2N=C(N)NCC2)C(C)C)CC=3C=CC=CC3
InChI
InChI=1/C30H39N7O6/c1-19(2)30(27(31)42,24-13-14-33-28(32)36-24)37(22(18-38)15-20-9-5-3-6-10-20)25(39)17-34-29(43)35-23(26(40)41)16-21-11-7-4-8-12-21/h3-12,18-19,22-24H,13-17H2,1-2H3,(H2,31,42)(H,40,41)(H3,32,33,36)(H2,34,35,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H39N7O6
Molecular Weight 593.3
AlogP 1.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 14.0
Polar Surface Area 211.29
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 51759-77-4
NORMAN SUSDAT
CONTENTS