N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C36H47N5O7 — CID 166455747

About N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455747) has the molecular formula C36H47N5O7 and a molecular weight of 661.80 g/mol. Its IUPAC name is N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455747
• Molecular Formula: C36H47N5O7
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.35
• IUPAC Name: N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CCCC1(NC(=O)Cn2cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c3oc4ccccc4c3C)c2=O)CC(C)CCC1CC
• InChI: InChI=1S/C36H47N5O7/c1-6-18-36(20-22(3)14-15-24(36)7-2)40-30(43)21-41-19-10-12-27(35(41)47)39-32(44)26(16-17-28(42)33(45)37-5)38-34(46)31-23(4)25-11-8-9-13-29(25)48-31/h8-13,19,22,24,26H,6-7,14-18,20-21H2,1-5H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43)
• InChIKey: QQNAVJHVQDDNAY-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 168.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455747) is N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CCCC1(NC(=O)Cn2cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c3oc4ccccc4c3C)c2=O)CC(C)CCC1CC.

What is the InChIKey of N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is QQNAVJHVQDDNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O7/c1-6-18-36(20-22(3)14-15-24(36)7-2)40-30(43)21-41-19-10-12-27(35(41)47)39-32(44)26(16-17-28(42)33(45)37-5)38-34(46)31-23(4)25-11-8-9-13-29(25)48-31/h8-13,19,22,24,26H,6-7,14-18,20-21H2,1-5H3,(H,37,45)(H,38,46)(H,39,44)(H,40,43).

What are the key properties of N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 661.80 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(2-ethyl-5-methyl-1-propylcyclohexyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).