benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

C30H31N5O6S — CID 140513391

About benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate

benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 140513391) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 140513391
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)CC2=C(C)CCN(NS(=O)(=O)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C30H31N5O6S/c1-21-16-17-35(34-42(39,40)25-10-6-3-7-11-25)29(37)26(21)18-27(36)32-19-22-12-14-24(15-13-22)28(31)33-30(38)41-20-23-8-4-2-5-9-23/h2-15,34H,16-20H2,1H3,(H,32,36)(H2,31,33,38)
• InChIKey: VHCUVMYGFSIBDY-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 157.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 140513391) is benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)CC2=C(C)CCN(NS(=O)(=O)c3ccccc3)C2=O)cc1.

What is the InChIKey of benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is VHCUVMYGFSIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-21-16-17-35(34-42(39,40)25-10-6-3-7-11-25)29(37)26(21)18-27(36)32-19-22-12-14-24(15-13-22)28(31)33-30(38)41-20-23-8-4-2-5-9-23/h2-15,34H,16-20H2,1H3,(H,32,36)(H2,31,33,38).

What are the key properties of benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate?

benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 589.67 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[[2-[1-(benzenesulfonamido)-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 140513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).