L-2-(2-AMINO-1,4,5,6-TETRAHYDRO-4-PYRIMIDINYL)-N-[[(1-CARBOXY-3-METHYLBUTYL)AMINO]CARBONYL]GLYCYL-N1-(1-METHYL-2-OXOETHYL)-L-GLUTAMAMIDE, STEREOISOMER

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60966118

Structure

InChI Key LFSCJWGKBOSDAO-UHFFFAOYSA-N
Smiles O=CC(NC(=O)C(NC(=O)CNC(=O)NC(C(=O)O)CC(C)C)(CCC(=O)N)C1N=C(N)NCC1)C
InChI
InChI=1/C21H36N8O7/c1-11(2)8-13(17(33)34)27-20(36)25-9-16(32)29-21(6-4-15(22)31,18(35)26-12(3)10-30)14-5-7-24-19(23)28-14/h10-14H,4-9H2,1-3H3,(H2,22,31)(H,26,35)(H,29,32)(H,33,34)(H3,23,24,28)(H2,25,27,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36N8O7
Molecular Weight 512.27
AlogP 0.43
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 256.16
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 51798-45-9
NORMAN SUSDAT
PubChem 57112072
CONTENTS