(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate

C28H36N4O4 — CID 142234555

IUPAC(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)Oc2ccc(C)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O4/c1-20-12-14-22(15-13-20)36-28(35)32-18-16-31(17-19-32)24-11-7-6-10-23(24)26(33)30-25(27(34)29-2)21-8-4-3-5-9-21/h3-5,8-9,12-15,23-25H,6-7,10-11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t23-,24-,25+/m1/s1
InChIKeyFMLXKLLDELHHOK-SDHSZQHLSA-N
MW492.62 g/mol
LogP3.27
Rot. Bonds6

About (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate

(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 142234555) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate
PubChem CID142234555
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate
SMILESCNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)Oc2ccc(C)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O4/c1-20-12-14-22(15-13-20)36-28(35)32-18-16-31(17-19-32)24-11-7-6-10-23(24)26(33)30-25(27(34)29-2)21-8-4-3-5-9-21/h3-5,8-9,12-15,23-25H,6-7,10-11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t23-,24-,25+/m1/s1
InChIKeyFMLXKLLDELHHOK-SDHSZQHLSA-N
XLogP3.27
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992021
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
CID 159017930
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992058
(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 142234603
(2R)-N-methyl-2-[[2-(4-methylphenyl)acetyl]amino]-2-phenylacetamide
CID 71906698
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992127
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992089
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
2-(4-methylphenoxy)-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 110286775
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
CID 59991989

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate (CID 142234555) is (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate is CNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(C(=O)Oc2ccc(C)cc2)CC1)c1ccccc1.
What is the InChIKey of (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is FMLXKLLDELHHOK-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-20-12-14-22(15-13-20)36-28(35)32-18-16-31(17-19-32)24-11-7-6-10-23(24)26(33)30-25(27(34)29-2)21-8-4-3-5-9-21/h3-5,8-9,12-15,23-25H,6-7,10-11,16-19H2,1-2H3,(H,29,34)(H,30,33)/t23-,24-,25+/m1/s1.
What are the key properties of (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate?
(4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[(1R,2R)-2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 142234555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).