N-(TERT-BUTOXYCARBONYL)-L-TYROSYL-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 DTXSID70223628

Structure

InChI Key WEXMWHYFTKXIIM-PUHABZHSSA-N
Smiles CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(cc1)[N+](=O)[O-]
InChI
InChI=1S/C35H47N7O10S/c1-35(2,3)52-34(49)39-27(19-22-9-13-24(43)14-10-22)31(46)38-26(15-17-53-4)30(45)37-20-29(44)40-32(47)28-6-5-16-41(28)33(48)25(36)18-21-7-11-23(12-8-21)42(50)51/h7-14,25-28,43H,5-6,15-20,36H2,1-4H3,(H,37,45)(H,38,46)(H,39,49)(H,40,44,47)/t25-,26-,27-,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H47N7O10S1
Molecular Weight 757.31
AlogP 4.02
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 16.0
Polar Surface Area 266.36
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 73385-91-8
NORMAN SUSDAT
PubChem 44151202
ChemSpider 21162937.0
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