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Daclatasvir RSSS Isomer

CAT: 0572-TRC-D101515-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D101515-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1417333-83-5
Synonyms
N,N'-[[1,1'-Biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-2,1-pyrrolidinediyl[1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]biscarbamic Acid C,C'-Dimethyl Ester Stereoisomer
Hazard Statement
No Data Available
Smiles
COC(N[C@H](C(C)C)C(N1[C@H](C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=C([C@H]6N(CCC6)C([C@H](C(C)C)NC(OC)=O)=O)N5)C=C4)C=C3)N2)CCC1)=O)=O
Molecular Formula
C40H50N8O6
Molecular Weight
738.89
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34+/m0/s1
Additionnal Information
IUPAC name: methyl ((R)-1-((S)-2-(5-(4'-(2-((S)-1-((methoxycarbonyl)-L-valyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-[1,1'-biphenyl]-4-yl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
Shipping Conditions
Room Temperature

Chemical Information

Daclatasvir RSSS Isomer
CAS Number1417333-83-5
PubChem CID24900341
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC40H50N8O6
Molecular Weight738.9
XLogP5.1
Topological Polar Surface Area175
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count54
Formal Charge0
Complexity1190
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=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34+/m0/s1
InChIKey
FKRSSPOQAMALKA-GZXHTMMISA-N
Chemical Structure
2D Structure
2D structure of Daclatasvir RSSS Isomer
CAS: 1417333-83-5
CID: 24900341
Formula: C40H50N8O6
MW: 738.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight738.9
XLogP35.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass738.38533134
Monoisotopic Mass738.38533134
Topological Polar Surface Area175 Ų
Heavy Atom Count54
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
445725-01Daclatasvir RSSS Isomer
445726-01Daclatasvir RSSS Isomer-d3
445723-01Daclatasvir RSSR Isomer
445718-01Daclatasvir RRRR Isomer
AR-D01074-01Daclatasvir SRRS Isomer
AR-D01072-01Daclatasvir RSSR-Isomer
AR-D01073-01Daclatasvir SRSS-Isomer
445729-01Daclatasvir SRSR Isomer
445721-01Daclatasvir RRSS Isomer
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