methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate

C20H26N6O7S — CID 135966598

About methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate

methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate (PubChem CID 135966598) has the molecular formula C20H26N6O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate
• PubChem CID: 135966598
• Molecular Formula: C20H26N6O7S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.16
• IUPAC Name: methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate
• SMILES: COC(=O)NC(N)=NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O
• InChI: InChI=1S/C20H26N6O7S/c1-13-5-4-6-15(11-13)34(30,31)25-16-8-7-14(2)26(18(16)28)12-17(27)22-9-10-33-24-19(21)23-20(29)32-3/h4-8,11,25H,9-10,12H2,1-3H3,(H,22,27)(H3,21,23,24,29)
• InChIKey: ZIPSCLKXOOXTGV-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 183.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate?

The IUPAC name of methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate (CID 135966598) is methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate.

What is the SMILES notation for methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate?

The canonical SMILES for methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate is COC(=O)NC(N)=NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O.

What is the InChIKey of methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate?

The InChIKey is ZIPSCLKXOOXTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O7S/c1-13-5-4-6-15(11-13)34(30,31)25-16-8-7-14(2)26(18(16)28)12-17(27)22-9-10-33-24-19(21)23-20(29)32-3/h4-8,11,25H,9-10,12H2,1-3H3,(H,22,27)(H3,21,23,24,29).

What are the key properties of methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate?

methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate has a molecular weight of 494.53 g/mol, XLogP of -0.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate is sourced from PubChem (CID 135966598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).