3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide

C27H40N6O4 — CID 78455417

About 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide

3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide (PubChem CID 78455417) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
• PubChem CID: 78455417
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
• SMILES: NC(=O)C(CC1CCCCC1)NC(=O)C1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCNCC1
• InChI: InChI=1S/C27H40N6O4/c28-24(34)22(17-19-7-3-1-4-8-19)31-25(35)23-18-32(27(37)30-21-9-5-2-6-10-21)15-16-33(23)26(36)20-11-13-29-14-12-20/h2,5-6,9-10,19-20,22-23,29H,1,3-4,7-8,11-18H2,(H2,28,34)(H,30,37)(H,31,35)
• InChIKey: ASZTZPDEZQFHBY-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 136.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide?

The IUPAC name of 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide (CID 78455417) is 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide is NC(=O)C(CC1CCCCC1)NC(=O)C1CN(C(=O)Nc2ccccc2)CCN1C(=O)C1CCNCC1.

What is the InChIKey of 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide?

The InChIKey is ASZTZPDEZQFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4/c28-24(34)22(17-19-7-3-1-4-8-19)31-25(35)23-18-32(27(37)30-21-9-5-2-6-10-21)15-16-33(23)26(36)20-11-13-29-14-12-20/h2,5-6,9-10,19-20,22-23,29H,1,3-4,7-8,11-18H2,(H2,28,34)(H,30,37)(H,31,35).

What are the key properties of 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide?

3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide has a molecular weight of 512.66 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 78455417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).