tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate

C35H47N7O6S — CID 24995156

About tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 24995156) has the molecular formula C35H47N7O6S and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 24995156
• Molecular Formula: C35H47N7O6S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.33
• IUPAC Name: tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCc2ccncc2)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C35H47N7O6S/c1-35(2,3)48-34(45)39-20-8-7-11-30(42-49(46,47)24-27-9-5-4-6-10-27)33(44)41-29(17-14-25-18-21-38-22-19-25)32(43)40-23-26-12-15-28(16-13-26)31(36)37/h4-6,9-10,12-13,15-16,18-19,21-22,29-30,42H,7-8,11,14,17,20,23-24H2,1-3H3,(H3,36,37)(H,39,45)(H,40,43)(H,41,44)/t29-,30-/m1/s1
• InChIKey: YMIBWHDIUUMZFB-LOYHVIPDSA-N
• XLogP: 3.28
• TPSA: 205.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate (CID 24995156) is tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](CCc2ccncc2)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is YMIBWHDIUUMZFB-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H47N7O6S/c1-35(2,3)48-34(45)39-20-8-7-11-30(42-49(46,47)24-27-9-5-4-6-10-27)33(44)41-29(17-14-25-18-21-38-22-19-25)32(43)40-23-26-12-15-28(16-13-26)31(36)37/h4-6,9-10,12-13,15-16,18-19,21-22,29-30,42H,7-8,11,14,17,20,23-24H2,1-3H3,(H3,36,37)(H,39,45)(H,40,43)(H,41,44)/t29-,30-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 693.87 g/mol, XLogP of 3.28, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 24995156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).