(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

C31H44N4O2S — CID 23989821

About (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide

(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (PubChem CID 23989821) has the molecular formula C31H44N4O2S and a molecular weight of 536.79 g/mol. Its IUPAC name is (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
• PubChem CID: 23989821
• Molecular Formula: C31H44N4O2S
• Molecular Weight: 536.79 g/mol
• Exact Mass: 536.32
• IUPAC Name: (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
• SMILES: Cc1ccc(CN(Cc2cccs2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCC3CCCC(CN)C3)C2)cc1
• InChI: InChI=1S/C31H44N4O2S/c1-22-7-9-23(10-8-22)20-34(21-28-6-3-15-38-28)27-13-14-35(31(37)26-11-12-26)29(17-27)30(36)33-19-25-5-2-4-24(16-25)18-32/h3,6-10,15,24-27,29H,2,4-5,11-14,16-21,32H2,1H3,(H,33,36)/t24?,25?,27?,29-/m1/s1
• InChIKey: SLYIZSZFHNPNLW-LCLUTDESSA-N
• XLogP: 4.71
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.79
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The IUPAC name of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide (CID 23989821) is (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is Cc1ccc(CN(Cc2cccs2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCC3CCCC(CN)C3)C2)cc1.

What is the InChIKey of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

The InChIKey is SLYIZSZFHNPNLW-LCLUTDESSA-N. The full InChI is InChI=1S/C31H44N4O2S/c1-22-7-9-23(10-8-22)20-34(21-28-6-3-15-38-28)27-13-14-35(31(37)26-11-12-26)29(17-27)30(36)33-19-25-5-2-4-24(16-25)18-32/h3,6-10,15,24-27,29H,2,4-5,11-14,16-21,32H2,1H3,(H,33,36)/t24?,25?,27?,29-/m1/s1.

What are the key properties of (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide?

(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide has a molecular weight of 536.79 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide is sourced from PubChem (CID 23989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).