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Maraviroc 50mg

CAT: 0628-A10556-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A10556-50Size:50 mg
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CAS Number
376348-65-1

Chemical Information

(3H)maraviroc

Maraviroc is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a HIV fusion inhibitor and a chemokine receptor 5 antagonist. It is a monocarboxylic acid amide, a member of triazoles, an organofluorine compound and an azabicycloalkane.

CAS Number376348-65-1
PubChem CID3002977
IUPAC Name4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Molecular FormulaC29H41F2N5O
Molecular Weight513.7
XLogP5.1
Topological Polar Surface Area63.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity751
SMILES
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
InChI
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
InChIKey
GSNHKUDZZFZSJB-HLMSNRGBSA-N
Chemical Structure
2D Structure
2D structure of (3H)maraviroc
CAS: 376348-65-1
CID: 3002977
Formula: C29H41F2N5O
MW: 513.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.7
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass513.32791727
Monoisotopic Mass513.32791727
Topological Polar Surface Area63.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity751
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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