N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C37H44N4O5S2 — CID 46370826

About N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46370826) has the molecular formula C37H44N4O5S2 and a molecular weight of 688.92 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46370826
• Molecular Formula: C37H44N4O5S2
• Molecular Weight: 688.92 g/mol
• Exact Mass: 688.28
• IUPAC Name: N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)Nc1cc(C(=O)NCCSCc3ccccc3)ccc1N1CC3CC(C1)c1cccc(=O)n1C3)C(=O)C2
• InChI: InChI=1S/C37H44N4O5S2/c1-36(2)29-13-14-37(36,33(42)19-29)24-48(45,46)39-30-18-27(35(44)38-15-16-47-23-25-7-4-3-5-8-25)11-12-32(30)40-20-26-17-28(22-40)31-9-6-10-34(43)41(31)21-26/h3-12,18,26,28-29,39H,13-17,19-24H2,1-2H3,(H,38,44)
• InChIKey: GXKRGIRORKOJHC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 117.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46370826) is N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CC1(C)C2CCC1(CS(=O)(=O)Nc1cc(C(=O)NCCSCc3ccccc3)ccc1N1CC3CC(C1)c1cccc(=O)n1C3)C(=O)C2.

What is the InChIKey of N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is GXKRGIRORKOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O5S2/c1-36(2)29-13-14-37(36,33(42)19-29)24-48(45,46)39-30-18-27(35(44)38-15-16-47-23-25-7-4-3-5-8-25)11-12-32(30)40-20-26-17-28(22-40)31-9-6-10-34(43)41(31)21-26/h3-12,18,26,28-29,39H,13-17,19-24H2,1-2H3,(H,38,44).

What are the key properties of N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 688.92 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzylsulfanylethyl)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46370826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).