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

C34H42N4O6 — CID 166455631

About (2S)-N-[1-[(3,7-dimethyl-3-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-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (PubChem CID 166455631) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (2S)-N-[1-[(3,7-dimethyl-3-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-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide
• PubChem CID: 166455631
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: (2S)-N-[1-[(3,7-dimethyl-3-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(CC2(C)CC3CC(C)CC(C3)C2)c1=O
• InChI: InChI=1S/C34H42N4O6/c1-20-14-22-16-23(15-20)18-34(3,17-22)19-38-13-7-9-26(33(38)43)37-30(40)25(11-12-27(39)31(41)35-4)36-32(42)29-21(2)24-8-5-6-10-28(24)44-29/h5-10,13,20,22-23,25H,11-12,14-19H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t20?,22?,23?,25-,34?/m0/s1
• InChIKey: RPPSIUUKIBYAPJ-PJPSXQMBSA-N
• XLogP: 4.59
• 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	4.59
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-3-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-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]-N'-methyl-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-5-oxohexanediamide (CID 166455631) is (2S)-N-[1-[(3,7-dimethyl-3-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-3-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-3-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(CC2(C)CC3CC(C)CC(C3)C2)c1=O.

What is the InChIKey of (2S)-N-[1-[(3,7-dimethyl-3-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 RPPSIUUKIBYAPJ-PJPSXQMBSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-20-14-22-16-23(15-20)18-34(3,17-22)19-38-13-7-9-26(33(38)43)37-30(40)25(11-12-27(39)31(41)35-4)36-32(42)29-21(2)24-8-5-6-10-28(24)44-29/h5-10,13,20,22-23,25H,11-12,14-19H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t20?,22?,23?,25-,34?/m0/s1.

What are the key properties of (2S)-N-[1-[(3,7-dimethyl-3-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-3-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 4.59, 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-3-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 166455631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).