N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide

C30H37N5O4S — CID 69427659

About N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide

N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide (PubChem CID 69427659) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide
• PubChem CID: 69427659
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(C)(C)NC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C2CCCCC2)cc1
• InChI: InChI=1S/C30H37N5O4S/c1-30(2,29(37)33-19-20-12-14-23(15-13-20)27(31)32)34-28(36)26(22-9-4-3-5-10-22)35-40(38,39)25-17-16-21-8-6-7-11-24(21)18-25/h6-8,11-18,22,26,35H,3-5,9-10,19H2,1-2H3,(H3,31,32)(H,33,37)(H,34,36)/t26-/m1/s1
• InChIKey: SGWIZWXDQUEUGM-AREMUKBSSA-N
• XLogP: 3.56
• TPSA: 154.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.56
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 N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide (CID 69427659) is N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide is [H]/N=C(\N)c1ccc(CNC(=O)C(C)(C)NC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C2CCCCC2)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide?

The InChIKey is SGWIZWXDQUEUGM-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-30(2,29(37)33-19-20-12-14-23(15-13-20)27(31)32)34-28(36)26(22-9-4-3-5-10-22)35-40(38,39)25-17-16-21-8-6-7-11-24(21)18-25/h6-8,11-18,22,26,35H,3-5,9-10,19H2,1-2H3,(H3,31,32)(H,33,37)(H,34,36)/t26-/m1/s1.

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide has a molecular weight of 563.72 g/mol, XLogP of 3.56, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-2-methylpropanamide is sourced from PubChem (CID 69427659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).