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Atazanavir 100mg

CAT: 0628-A10097-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A10097-100Size:100 mg
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CAS Number
198904-31-3

Chemical Information

Atazanavir

Atazanavir is a heavily substituted carbohydrazide that is an antiretroviral drug of the protease inhibitor (PI) class used to treat infection of human immunodeficiency virus (HIV). It has a role as a HIV protease inhibitor and an antiviral drug.

CAS Number198904-31-3
PubChem CID148192
IUPAC Namemethyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC38H52N6O7
Molecular Weight704.9
XLogP5.6
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count51
Formal Charge0
Complexity1110
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
InChIKey
AXRYRYVKAWYZBR-GASGPIRDSA-N
Chemical Structure
2D Structure
2D structure of Atazanavir
CAS: 198904-31-3
CID: 148192
Formula: C38H52N6O7
MW: 704.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight704.9
XLogP35.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass704.38974802
Monoisotopic Mass704.38974802
Topological Polar Surface Area171 Ų
Heavy Atom Count51
Formal Charge0
Complexity1110
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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