2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C28H49N5O4 — CID 90461091

IUPAC2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCC(C)CCNC(=O)[C@@H]1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CCC1(C)C
InChIInChI=1S/C28H49N5O4/c1-20(2)11-13-29-26(34)23-17-21(10-12-28(23,3)4)25-22(18-31(5)14-15-32(6)27(35)36)19-33(30-25)24-9-7-8-16-37-24/h19-21,23-24H,7-18H2,1-6H3,(H,29,34)(H,35,36)/t21?,23-,24?/m0/s1
InChIKeyZOBMBWCVUZIDJS-RZMWZJFBSA-N
MW519.73 g/mol
LogP4.70
Rot. Bonds11

About 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 90461091) has the molecular formula C28H49N5O4 and a molecular weight of 519.73 g/mol. Its IUPAC name is 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID90461091
Molecular FormulaC28H49N5O4
Molecular Weight519.73 g/mol
Exact Mass519.38
IUPAC Name2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCC(C)CCNC(=O)[C@@H]1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CCC1(C)C
InChIInChI=1S/C28H49N5O4/c1-20(2)11-13-29-26(34)23-17-21(10-12-28(23,3)4)25-22(18-31(5)14-15-32(6)27(35)36)19-33(30-25)24-9-7-8-16-37-24/h19-21,23-24H,7-18H2,1-6H3,(H,29,34)(H,35,36)/t21?,23-,24?/m0/s1
InChIKeyZOBMBWCVUZIDJS-RZMWZJFBSA-N
XLogP4.70
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[1-[(2R)-oxan-2-yl]-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 90460764
tert-butyl N-methyl-N-[2-[methyl([[1-(oxan-2-yl)-3-(4-oxocyclohexyl)-1H-pyrazol-4-yl]methyl])amino]ethyl]carbamate
CID 90460766
Methyl-[2-[methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]ethyl]carbamic acid
CID 90460893
2-[Methyl-[[1-(oxan-2-yl)-3-(4-oxocyclohexyl)pyrazol-4-yl]methyl]amino]propylcarbamic acid
CID 90460897
tert-butyl N-[2-[[3-[3-(3-methoxypropylcarbamoyl)-4,4-dimethylcyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
CID 90461322
Methyl-[2-[methyl-[[1-(oxan-2-yl)-3-piperidin-4-ylpyrazol-4-yl]methyl]amino]ethyl]carbamic acid
CID 90461421
2-[[3-(3,3-Dimethyl-2-oxaspiro[4.5]decan-8-yl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
CID 90461618
6,6-Dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 90463217
tert-butyl N-[2-[[3-(4,4-dimethylcyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
CID 117610138
tert-butyl N-[2-[methyl-[[3-(4-methylcyclohexyl)-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 117610242
tert-butyl N-{2-[({3-[(3S)-4,4-dimethyl-3-[(3-methylbutyl)carbamoyl]cyclohexyl]-1-(oxan-2-yl)-1H-pyrazol-4-yl}methyl)(methyl)amino]ethyl}-N-methylcarbamate
CID 118674228
(1S)-6,6-dimethyl-3-[4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]-1-(oxan-2-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 118674234

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 90461091) is 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CC(C)CCNC(=O)[C@@H]1CC(c2nn(C3CCCCO3)cc2CN(C)CCN(C)C(=O)O)CCC1(C)C.
What is the InChIKey of 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is ZOBMBWCVUZIDJS-RZMWZJFBSA-N. The full InChI is InChI=1S/C28H49N5O4/c1-20(2)11-13-29-26(34)23-17-21(10-12-28(23,3)4)25-22(18-31(5)14-15-32(6)27(35)36)19-33(30-25)24-9-7-8-16-37-24/h19-21,23-24H,7-18H2,1-6H3,(H,29,34)(H,35,36)/t21?,23-,24?/m0/s1.
What are the key properties of 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 519.73 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-4,4-dimethyl-3-(3-methylbutylcarbamoyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 90461091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).