[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate

C28H36FN3O4 — CID 20600883

IUPAC[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate
SMILESCCC(CC)NC(=O)OCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H36FN3O4/c1-3-22(4-2)31-28(35)36-17-18-9-11-19(12-10-18)23-7-5-6-8-24(23)27(34)32-25(26(30)33)20-13-15-21(29)16-14-20/h9-16,22-25H,3-8,17H2,1-2H3,(H2,30,33)(H,31,35)(H,32,34)
InChIKeyFMLLLGBRHSOVOH-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.86
Rot. Bonds10

About [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate

[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate (PubChem CID 20600883) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate.

Molecular Properties

Compound Name[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate
PubChem CID20600883
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate
SMILESCCC(CC)NC(=O)OCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H36FN3O4/c1-3-22(4-2)31-28(35)36-17-18-9-11-19(12-10-18)23-7-5-6-8-24(23)27(34)32-25(26(30)33)20-13-15-21(29)16-14-20/h9-16,22-25H,3-8,17H2,1-2H3,(H2,30,33)(H,31,35)(H,32,34)
InChIKeyFMLLLGBRHSOVOH-UHFFFAOYSA-N
XLogP4.86
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-(3-ethoxypropyl)carbamate
CID 59111387
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N,N-bis(2-hydroxyethyl)carbamate
CID 20600902
3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
CID 59111384
[4-[(1R,2R)-2-[[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10302407
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111358
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
CID 20600938
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030633
N-(2-amino-2-oxo-1-phenylethyl)-2-[4-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
CID 20600941
[1-[[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl]-4-(2-hydroxyethyl)piperazin-1-ium-1-yl]carbamic acid
CID 22027740
(1R)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030627
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030641

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate?
The IUPAC name of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate (CID 20600883) is [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate.
What is the SMILES notation for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate?
The canonical SMILES for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate is CCC(CC)NC(=O)OCc1ccc(C2CCCCC2C(=O)NC(C(N)=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate?
The InChIKey is FMLLLGBRHSOVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-3-22(4-2)31-28(35)36-17-18-9-11-19(12-10-18)23-7-5-6-8-24(23)27(34)32-25(26(30)33)20-13-15-21(29)16-14-20/h9-16,22-25H,3-8,17H2,1-2H3,(H2,30,33)(H,31,35)(H,32,34).
What are the key properties of [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate?
[4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate has a molecular weight of 497.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]methyl N-pentan-3-ylcarbamate is sourced from PubChem (CID 20600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).