(2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide

C34H42N4O6 — CID 166455832

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

(2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455832) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455832
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• SMILES: CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2C(C)CC3CC(C)CC2C3)c1=O
• InChI: InChI=1S/C34H42N4O6/c1-19-14-22-16-20(2)25(23(15-19)17-22)18-38-13-7-9-27(34(38)43)37-31(40)26(11-12-28(39)32(41)35-4)36-33(42)30-21(3)24-8-5-6-10-29(24)44-30/h5-10,13,19-20,22-23,25-26H,11-12,14-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t19?,20?,22?,23?,25?,26-/m0/s1
• InChIKey: CXAPWJUMNMWHSM-ASIOWJMMSA-N
• XLogP: 4.44
• TPSA: 139.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455832) is (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide.

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

The canonical SMILES for (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2C(C)CC3CC(C)CC2C3)c1=O.

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

The InChIKey is CXAPWJUMNMWHSM-ASIOWJMMSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-19-14-22-16-20(2)25(23(15-19)17-22)18-38-13-7-9-27(34(38)43)37-31(40)26(11-12-28(39)32(41)35-4)36-33(42)30-21(3)24-8-5-6-10-29(24)44-30/h5-10,13,19-20,22-23,25-26H,11-12,14-18H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t19?,20?,22?,23?,25?,26-/m0/s1.

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

(2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide has a molecular weight of 602.73 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide is sourced from PubChem (CID 166455832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).