(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide

C28H34N6O5S — CID 58594928

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide (PubChem CID 58594928) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
• PubChem CID: 58594928
• Molecular Formula: C28H34N6O5S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.23
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NS(=O)(=O)CC)cc1
• InChI: InChI=1S/C28H34N6O5S/c1-2-40(38,39)34-24(16-19-9-10-20-5-3-4-6-22(20)15-19)28(37)33-23(13-14-25(29)35)27(36)32-17-18-7-11-21(12-8-18)26(30)31/h3-12,15,23-24,34H,2,13-14,16-17H2,1H3,(H2,29,35)(H3,30,31)(H,32,36)(H,33,37)/t23-,24+/m0/s1
• InChIKey: BASUXUAFLFWTRT-BJKOFHAPSA-N
• XLogP: 1.04
• TPSA: 197.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide (CID 58594928) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NS(=O)(=O)CC)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide?

The InChIKey is BASUXUAFLFWTRT-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-2-40(38,39)34-24(16-19-9-10-20-5-3-4-6-22(20)15-19)28(37)33-23(13-14-25(29)35)27(36)32-17-18-7-11-21(12-8-18)26(30)31/h3-12,15,23-24,34H,2,13-14,16-17H2,1H3,(H2,29,35)(H3,30,31)(H,32,36)(H,33,37)/t23-,24+/m0/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide has a molecular weight of 566.68 g/mol, XLogP of 1.04, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-naphthalen-2-ylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 58594928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).