N-CARBOBENZOXYGLYCYL-PROLYL-GLYCYL-GLYCYL-PROLYL-ALANINE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JH5X5NR3WK
EPA CompTox DTXSID60156714

Structure

InChI Key YMMPZCZOLKBHAP-IHPCNDPISA-N
Smiles C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChI
InChI=1S/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/t17-,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N6O9
Molecular Weight 588.25
AlogP 1.44
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 217.51
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 13075-38-2
NORMAN SUSDAT
FDA SRS JH5X5NR3WK
PubChem 5486160
ChemSpider 4224212.0
CONTENTS