1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide

C30H41N5O4S — CID 69427499

About 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide

1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 69427499) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 69427499
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)C3CCCCC3)CCCCC2)cc1
• InChI: InChI=1S/C30H41N5O4S/c31-27(32)25-16-14-22(15-17-25)20-33-29(37)30(18-8-3-9-19-30)34-28(36)26(24-12-6-2-7-13-24)35-40(38,39)21-23-10-4-1-5-11-23/h1,4-5,10-11,14-17,24,26,35H,2-3,6-9,12-13,18-21H2,(H3,31,32)(H,33,37)(H,34,36)/t26-/m1/s1
• InChIKey: WFPAHKNRZKXQNB-AREMUKBSSA-N
• XLogP: 3.47
• TPSA: 154.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide (CID 69427499) is 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NS(=O)(=O)Cc3ccccc3)C3CCCCC3)CCCCC2)cc1.

What is the InChIKey of 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide?

The InChIKey is WFPAHKNRZKXQNB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H41N5O4S/c31-27(32)25-16-14-22(15-17-25)20-33-29(37)30(18-8-3-9-19-30)34-28(36)26(24-12-6-2-7-13-24)35-40(38,39)21-23-10-4-1-5-11-23/h1,4-5,10-11,14-17,24,26,35H,2-3,6-9,12-13,18-21H2,(H3,31,32)(H,33,37)(H,34,36)/t26-/m1/s1.

What are the key properties of 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide?

1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 567.76 g/mol, XLogP of 3.47, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-2-(benzylsulfonylamino)-2-cyclohexylacetyl]amino]-N-[(4-carbamimidoylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69427499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).