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Details

Stereochemistry ABSOLUTE
Molecular Formula C40H50N8O7
Molecular Weight 754.8744
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CARBAMIC ACID, N-((1S)-1-(((2S)-2-(5-(4'-(2-((2S)-1-((2S,3R)-4-HYDROXY-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)-1H-IMIDAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)-1H-IMIDAZOL-2-YL)-1-PYRROLIDINYL)CARBONYL)-2-METHYLPROPYL)-, METHYL ESTER

SMILES

COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CO

InChI

InChIKey=XVBMZAUQCGUAKX-YIBKTFNBSA-N
InChI=1S/C40H50N8O7/c1-23(2)33(45-39(52)54-4)37(50)47-18-6-8-31(47)35-41-20-29(43-35)27-14-10-25(11-15-27)26-12-16-28(17-13-26)30-21-42-36(44-30)32-9-7-19-48(32)38(51)34(24(3)22-49)46-40(53)55-5/h10-17,20-21,23-24,31-34,49H,6-9,18-19,22H2,1-5H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53)/t24-,31-,32-,33-,34-/m0/s1

HIDE SMILES / InChI

Molecular Formula C40H50N8O7
Molecular Weight 754.8744
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:34:44 GMT 2023
Edited
by admin
on Sat Dec 16 14:34:44 GMT 2023
Record UNII
SY6HPB2YFS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CARBAMIC ACID, N-((1S)-1-(((2S)-2-(5-(4'-(2-((2S)-1-((2S,3R)-4-HYDROXY-2-((METHOXYCARBONYL)AMINO)-3-METHYL-1-OXOBUTYL)-2-PYRROLIDINYL)-1H-IMIDAZOL-5-YL)(1,1'-BIPHENYL)-4-YL)-1H-IMIDAZOL-2-YL)-1-PYRROLIDINYL)CARBONYL)-2-METHYLPROPYL)-, METHYL ESTER
Systematic Name English
DACLATASVIR METABOLITE 2
Common Name English
Code System Code Type Description
PUBCHEM
59668709
Created by admin on Sat Dec 16 14:34:44 GMT 2023 , Edited by admin on Sat Dec 16 14:34:44 GMT 2023
PRIMARY
FDA UNII
SY6HPB2YFS
Created by admin on Sat Dec 16 14:34:44 GMT 2023 , Edited by admin on Sat Dec 16 14:34:44 GMT 2023
PRIMARY
CAS
1009118-12-0
Created by admin on Sat Dec 16 14:34:44 GMT 2023 , Edited by admin on Sat Dec 16 14:34:44 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE