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N-Acetyl Darunavir

CAT: 0572-TRC-A929620-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A929620-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1546919-11-2
Synonyms
N-Acetyl Darunavir; Carbamic acid, N-[(1S,2R)-3-[[[4-(acetylamino)phenyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ester; [(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl] N-[(1S,2R)-3-[[[4-(Acetylamino)phenyl
Hazard Statement
No Data Available
Smiles
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc(NC(=O)C)cc4
Molecular Formula
C29 H39 N3 O8 S
Molecular Weight
589.7
InChI
InChI=1S/C29H39N3O8S/c1-19(2)16-32(41(36,37)23-11-9-22(10-12-23)30-20(3)33)17-26(34)25(15-21-7-5-4-6-8-21)31-29(35)40-27-18-39-28-24(27)13-14-38-28/h4-12,19,24-28,34H,13-18H2,1-3H3,(H,30,33)(H,31,35)/t24-,25-,26+,27-,28+/m0/s1
Additionnal Information
IUPAC name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Shipping Conditions
Room Temperature

Chemical Information

N-Acetyl Darunavir
CAS Number1546919-11-2
PubChem CID138631407
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Molecular FormulaC29H39N3O8S
Molecular Weight589.7
XLogP2.8
Topological Polar Surface Area152
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count41
Formal Charge0
Complexity960
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C29H39N3O8S/c1-19(2)16-32(41(36,37)23-11-9-22(10-12-23)30-20(3)33)17-26(34)25(15-21-7-5-4-6-8-21)31-29(35)40-27-18-39-28-24(27)13-14-38-28/h4-12,19,24-28,34H,13-18H2,1-3H3,(H,30,33)(H,31,35)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
TZLDMWOGBDDVMA-AJIIGFCHSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl Darunavir
CAS: 1546919-11-2
CID: 138631407
Formula: C29H39N3O8S
MW: 589.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass589.24578638
Monoisotopic Mass589.24578638
Topological Polar Surface Area152 Ų
Heavy Atom Count41
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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