N-(TERT-BUTOXYCARBONYL)-D-METHIONYLGLYCYL-4-NITRO-3-PHENYL-L-ALANYL-L-PROLINAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50241062

Structure

InChI Key CMGYAHANTSMLGN-ZCNNSNEGSA-N
Smiles CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CC=C(C=C1)[N+]([O-])=O
InChI
InChI=1S/C26H38N6O8S/c1-26(2,3)40-25(37)29-19(11-13-41-4)22(34)28-15-21(33)30-23(35)20-6-5-12-31(20)24(36)18(27)14-16-7-9-17(10-8-16)32(38)39/h7-10,18-20H,5-6,11-15,27H2,1-4H3,(H,28,34)(H,29,37)(H,30,33,35)/t18-,19+,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H38N6O8S1
Molecular Weight 594.25
AlogP 2.75
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 213.54
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 94213-45-3
NORMAN SUSDAT
PubChem 44151403
ChemSpider 21167183.0
CONTENTS