methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate

C23H27N5O7S — CID 59048411

About methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate

methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate (PubChem CID 59048411) has the molecular formula C23H27N5O7S and a molecular weight of 517.56 g/mol. Its IUPAC name is methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate
• PubChem CID: 59048411
• Molecular Formula: C23H27N5O7S
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.16
• IUPAC Name: methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(/C(N)=N\OC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)nc1
• InChI: InChI=1S/C23H27N5O7S/c1-34-23(31)17-10-11-18(25-13-17)21(24)26-35-20(29)14-28-12-6-5-9-19(22(28)30)27-36(32,33)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19,27H,5-6,9,12,14-15H2,1H3,(H2,24,26)/t19-/m0/s1
• InChIKey: MODNVEADIRJXMI-IBGZPJMESA-N
• XLogP: 0.53
• TPSA: 170.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate (CID 59048411) is methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate is COC(=O)c1ccc(/C(N)=N\OC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)nc1.

What is the InChIKey of methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate?

The InChIKey is MODNVEADIRJXMI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N5O7S/c1-34-23(31)17-10-11-18(25-13-17)21(24)26-35-20(29)14-28-12-6-5-9-19(22(28)30)27-36(32,33)15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,19,27H,5-6,9,12,14-15H2,1H3,(H2,24,26)/t19-/m0/s1.

What are the key properties of methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate?

methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate is sourced from PubChem (CID 59048411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).