N-(3-CARBOXY-1-OXOPROPYL)GLYCYL-L-PROLYL-L-LEUCYLGLYCYL-N-(4-METHYL-2-OXO-2H-1-BENZOPYRAN-7-YL)-L-PROLINAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60993520

Structure

InChI Key RPHBOWQMQBFJME-SDHOMARFSA-N
Smiles O=C1OC=2C=C(C=CC2C(=C1)C)NC(=O)C3N(C(=O)CNC(=O)C(NC(=O)C4N(C(=O)CNC(=O)CCC(=O)O)CCC4)CC(C)C)CCC3
InChI
InChI=1/C34H44N6O10/c1-19(2)14-23(38-34(49)25-7-5-13-40(25)28(42)17-35-27(41)10-11-30(44)45)32(47)36-18-29(43)39-12-4-6-24(39)33(48)37-21-8-9-22-20(3)15-31(46)50-26(22)16-21/h8-9,15-16,19,23-25H,4-7,10-14,17-18H2,1-3H3,(H,35,41)(H,36,47)(H,37,48)(H,38,49)(H,44,45)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H44N6O10
Molecular Weight 696.31
AlogP 3.82
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 238.49
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 72698-36-3
NORMAN SUSDAT
PubChem 126302
CONTENTS