benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C34H31N5O6S — CID 140516934

About benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 140516934) has the molecular formula C34H31N5O6S and a molecular weight of 637.72 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 140516934
• Molecular Formula: C34H31N5O6S
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.20
• IUPAC Name: benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3cccc4ccccc34)c2=O)cc1
• InChI: InChI=1S/C34H31N5O6S/c1-23-18-19-39(38-46(43,44)30-13-7-11-26-10-5-6-12-28(26)30)33(41)29(23)20-31(40)36-21-24-14-16-27(17-15-24)32(35)37-34(42)45-22-25-8-3-2-4-9-25/h2-19,38H,20-22H2,1H3,(H,36,40)(H2,35,37,42)
• InChIKey: ALJNOYLMYNEXEA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 159.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 140516934) is benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)Cc2c(C)ccn(NS(=O)(=O)c3cccc4ccccc34)c2=O)cc1.

What is the InChIKey of benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is ALJNOYLMYNEXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O6S/c1-23-18-19-39(38-46(43,44)30-13-7-11-26-10-5-6-12-28(26)30)33(41)29(23)20-31(40)36-21-24-14-16-27(17-15-24)32(35)37-34(42)45-22-25-8-3-2-4-9-25/h2-19,38H,20-22H2,1H3,(H,36,40)(H2,35,37,42).

What are the key properties of benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 637.72 g/mol, XLogP of 4.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[[2-[4-methyl-1-(naphthalen-1-ylsulfonylamino)-2-oxo-3-pyridinyl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 140516934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).