2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C24H36F2N2O4 — CID 175741636

IUPAC2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(OC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C24H36F2N2O4/c1-5-9-20(24(2,3)4)32-23(31)28-19(22(30)27-16-10-7-6-8-11-16)14-15-12-17(25)21(29)18(26)13-15/h12-13,16,19-20,29H,5-11,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?/m1/s1
InChIKeyGLDNZZYRPXKQHF-FIWHBWSRSA-N
MW454.56 g/mol
LogP4.97
Rot. Bonds8

About 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 175741636) has the molecular formula C24H36F2N2O4 and a molecular weight of 454.56 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID175741636
Molecular FormulaC24H36F2N2O4
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCCC(OC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C24H36F2N2O4/c1-5-9-20(24(2,3)4)32-23(31)28-19(22(30)27-16-10-7-6-8-11-16)14-15-12-17(25)21(29)18(26)13-15/h12-13,16,19-20,29H,5-11,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?/m1/s1
InChIKeyGLDNZZYRPXKQHF-FIWHBWSRSA-N
XLogP4.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylamino)-3-(3-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 135261084
(3S)-N-cyclopentyl-3-[[(2S)-3-(3,5-difluoro-4-hydroxyphenyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(oxan-4-yl)phenyl]ethyl]amino]propanoyl]amino]-2-oxohexanamide
CID 78322120
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
N-cycloheptyl-2-methylpentanamide
CID 4532030
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18212690
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211430
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212000
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214745

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 175741636) is 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCC(OC(=O)N[C@H](Cc1cc(F)c(O)c(F)c1)C(=O)NC1CCCCC1)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is GLDNZZYRPXKQHF-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H36F2N2O4/c1-5-9-20(24(2,3)4)32-23(31)28-19(22(30)27-16-10-7-6-8-11-16)14-15-12-17(25)21(29)18(26)13-15/h12-13,16,19-20,29H,5-11,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,20?/m1/s1.
What are the key properties of 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 454.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl N-[(2R)-1-(cyclohexylamino)-3-(3,5-difluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175741636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).