(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

C29H37N3O3 — CID 93013795

IUPAC(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C29H37N3O3/c1-21-10-5-6-14-24(21)29(35)31-26-16-8-7-15-25(26)30-28(34)23-13-9-19-32(20-23)27(33)18-17-22-11-3-2-4-12-22/h2-6,10-12,14,23,25-26H,7-9,13,15-20H2,1H3,(H,30,34)(H,31,35)/t23-,25+,26+/m0/s1
InChIKeyMQHWPSXMDUEZCU-SKBVVQJISA-N
MW475.63 g/mol
LogP4.02
Rot. Bonds7

About (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (PubChem CID 93013795) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
PubChem CID93013795
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C29H37N3O3/c1-21-10-5-6-14-24(21)29(35)31-26-16-8-7-15-25(26)30-28(34)23-13-9-19-32(20-23)27(33)18-17-22-11-3-2-4-12-22/h2-6,10-12,14,23,25-26H,7-9,13,15-20H2,1H3,(H,30,34)(H,31,35)/t23-,25+,26+/m0/s1
InChIKeyMQHWPSXMDUEZCU-SKBVVQJISA-N
XLogP4.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-butanoyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013762
(3S)-1-(cyclohexanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013781
1-(cyclopropanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 51071254
(3R)-1-(cyclobutanecarbonyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013804
1-(furan-2-carbonyl)-N-[(2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 46104197
(3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013816
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 51070988
(3R)-N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-chloropropanoyl)piperidine-3-carboxamide
CID 93013544
(3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 93013796
N-[(1R,2R)-2-benzamidocyclohexyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 51071042

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (CID 93013795) is (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The InChIKey is MQHWPSXMDUEZCU-SKBVVQJISA-N. The full InChI is InChI=1S/C29H37N3O3/c1-21-10-5-6-14-24(21)29(35)31-26-16-8-7-15-25(26)30-28(34)23-13-9-19-32(20-23)27(33)18-17-22-11-3-2-4-12-22/h2-6,10-12,14,23,25-26H,7-9,13,15-20H2,1H3,(H,30,34)(H,31,35)/t23-,25+,26+/m0/s1.
What are the key properties of (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
(3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide has a molecular weight of 475.63 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 93013795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).