N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C34H43N5O8 — CID 166455799

About N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455799) has the molecular formula C34H43N5O8 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455799
• Molecular Formula: C34H43N5O8
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.31
• IUPAC Name: N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CCC(NC(=O)c1oc2c(c1C)CCC=C2)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(O)CC2C3)c1=O
• InChI: InChI=1S/C34H43N5O8/c1-18-13-20-14-21(16-22(40)15-20)29(18)38-28(42)17-39-12-6-8-25(34(39)46)37-31(43)24(10-11-26(41)32(44)35-3)36-33(45)30-19(2)23-7-4-5-9-27(23)47-30/h5-6,8-9,12,18,20-22,24,29,40H,4,7,10-11,13-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)
• InChIKey: BGVYHFLBCCNLQM-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 188.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The IUPAC name of N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455799) is N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

What is the SMILES notation for N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The canonical SMILES for N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)c1oc2c(c1C)CCC=C2)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(O)CC2C3)c1=O.

What is the InChIKey of N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

The InChIKey is BGVYHFLBCCNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8/c1-18-13-20-14-21(16-22(40)15-20)29(18)38-28(42)17-39-12-6-8-25(34(39)46)37-31(43)24(10-11-26(41)32(44)35-3)36-33(45)30-19(2)23-7-4-5-9-27(23)47-30/h5-6,8-9,12,18,20-22,24,29,40H,4,7,10-11,13-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42).

What are the key properties of N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide?

N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 649.75 g/mol, XLogP of 1.84, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(7-hydroxy-3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-4,5-dihydro-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).