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Daclatasvir Impurity C

CAT: 0804-HY-133248Size: 1 EachDry Ice: NoHazardous: No
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Description
Daclatasvir Impurity C is the impurity of Daclatasvir. Daclatasvir is a potent HCV NS5A protein inhibitor[1].
CAS Number
1256385-55-3
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/daclatasvir-impurity-c.html
Solubility
10 mM in DMSO
Smiles
O=C(OC)N[C@H](C(N1[C@H](C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=CN5)C=C4)C=C3)N2)CCC1)=O)C(C)C
Molecular Formula
C29H32N6O3
Molecular Weight
512.60
References & Citations
[1]Naz A , et al. Simultaneous analysis of daclatasvir with its three organic impurities: Application in stability studies, pharmaceutical and serum samples[J]. Microchemical Journal, 2019.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Daclatasvir Impurity C
CAS Number1256385-55-3
PubChem CID67506037
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC29H32N6O3
Molecular Weight512.6
XLogP4.1
Topological Polar Surface Area116
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity795
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=CN5)NC(=O)OC
InChI
InChI=1S/C29H32N6O3/c1-18(2)26(34-29(37)38-3)28(36)35-14-4-5-25(35)27-31-16-24(33-27)22-12-8-20(9-13-22)19-6-10-21(11-7-19)23-15-30-17-32-23/h6-13,15-18,25-26H,4-5,14H2,1-3H3,(H,30,32)(H,31,33)(H,34,37)/t25-,26-/m0/s1
InChIKey
NFGBCKRQBIRTLN-UIOOFZCWSA-N
Chemical Structure
2D Structure
2D structure of Daclatasvir Impurity C
CAS: 1256385-55-3
CID: 67506037
Formula: C29H32N6O3
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass512.25358890
Monoisotopic Mass512.25358890
Topological Polar Surface Area116 Ų
Heavy Atom Count38
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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