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8-epiAtazanavir

CAT: 0926-AA178031-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-AA178031-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1292296-09-3
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
Molecular Formula
C38H52N6O7
Controlled
No

Chemical Information

8-epi Atazanavir
CAS Number1292296-09-3
PubChem CID22940470
IUPAC Namemethyl N-[(2S)-1-[2-[(2R,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-SYEZAVJTSA-N
Chemical Structure
2D Structure
2D structure of 8-epi Atazanavir
CAS: 1292296-09-3
CID: 22940470
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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