N ALPHA-[(3R)-3-(1,3-BENZODIOXOL-5-YL)-3-{[(6-METHOXYNAPHTHALEN-2-YL)SULFONYL]AMINO}PROPANOYL]-4-{[(2R,6S)-2,6-DIMETHYLPIPERIDIN-1-YL]METHYL}-N-METHYL-N-PROPAN-2-YL-D-PHENYLALANINAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7047352

Structure

InChI Key QGWIQIAWOCJRPI-WSCVWKGISA-N
Smiles CC1CCCC(N1CC2=CC=C(C=C2)CC(C(=O)N(C)C(C)C)NC(=O)CC(C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C
InChI
InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H52N4O7S1
Molecular Weight 756.36
AlogP 7.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 130.0
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 465539-70-2
NORMAN SUSDAT
PubChem 9853583
ChemSpider 8029293.0
CONTENTS