[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid

C25H36N2O4 — CID 68708237

IUPAC[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCN(C[C@H](CC1CCCCC1)NC(=O)C1CCCC(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C25H36N2O4/c1-27(25(30)31)17-22(15-18-9-4-2-5-10-18)26-24(29)21-14-8-13-20(16-21)23(28)19-11-6-3-7-12-19/h3,6-7,11-12,18,20-22H,2,4-5,8-10,13-17H2,1H3,(H,26,29)(H,30,31)/t20?,21?,22-/m0/s1
InChIKeyJKSOQGKJXGPSDS-HRTMPFAESA-N
MW428.57 g/mol
LogP4.74
Rot. Bonds8

About [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid

[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid (PubChem CID 68708237) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid
PubChem CID68708237
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid
SMILESCN(C[C@H](CC1CCCCC1)NC(=O)C1CCCC(C(=O)c2ccccc2)C1)C(=O)O
InChIInChI=1S/C25H36N2O4/c1-27(25(30)31)17-22(15-18-9-4-2-5-10-18)26-24(29)21-14-8-13-20(16-21)23(28)19-11-6-3-7-12-19/h3,6-7,11-12,18,20-22H,2,4-5,8-10,13-17H2,1H3,(H,26,29)(H,30,31)/t20?,21?,22-/m0/s1
InChIKeyJKSOQGKJXGPSDS-HRTMPFAESA-N
XLogP4.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid with MolForge

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Related Compounds

[(3-benzoylcyclohexanecarbonyl)amino]-(4-cyclohexylbutyl)carbamic acid
CID 68709877
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
[2-[(3-formylbenzoyl)amino]-3-[3-(2-trimethylsilylethyl)cyclohexyl]propyl]-methylcarbamic acid
CID 87550769
3-amino-N-[2-(dimethylamino)-1-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119836139
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
benzyl N-[(2R)-3-cyclohexyl-2-[[5-[2-(methoxycarbonylamino)ethoxy-phenylmethyl]piperidine-3-carbonyl]amino]propyl]-N-methylcarbamate
CID 69262866
N-[(R)-cyclohexyl(phenyl)methyl]cyclobutanecarboxamide
CID 39025533
[(4Z)-cyclooct-4-en-1-yl]-phenylmethanone
CID 177309073
[(2R)-3-cyclohexyl-2-[[(3R)-3-(5-ethoxy-1-hydroxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68709423
3-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119828747
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-(1-hydroxy-5-methoxy-1-phenylpentyl)cyclohexane-1-carboxamide
CID 67191638
[(2S)-3-cyclohexyl-2-[[(3R)-3-(1-fluoro-5-methoxy-1-phenylpentyl)piperidine-1-carbonyl]amino]propyl]-methylcarbamic acid
CID 68704653

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The IUPAC name of [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid (CID 68708237) is [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The canonical SMILES for [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid is CN(C[C@H](CC1CCCCC1)NC(=O)C1CCCC(C(=O)c2ccccc2)C1)C(=O)O.
What is the InChIKey of [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid?
The InChIKey is JKSOQGKJXGPSDS-HRTMPFAESA-N. The full InChI is InChI=1S/C25H36N2O4/c1-27(25(30)31)17-22(15-18-9-4-2-5-10-18)26-24(29)21-14-8-13-20(16-21)23(28)19-11-6-3-7-12-19/h3,6-7,11-12,18,20-22H,2,4-5,8-10,13-17H2,1H3,(H,26,29)(H,30,31)/t20?,21?,22-/m0/s1.
What are the key properties of [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid?
[(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid has a molecular weight of 428.57 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-benzoylcyclohexanecarbonyl)amino]-3-cyclohexylpropyl]-methylcarbamic acid is sourced from PubChem (CID 68708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).