(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen

C22H38N6O5S — CID 159038172

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen (PubChem CID 159038172) has the molecular formula C22H38N6O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
• PubChem CID: 159038172
• Molecular Formula: C22H38N6O5S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.26
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](NS(=O)(=O)CCC)C(C)C)cc1.[H][H]
• InChI: InChI=1S/C22H36N6O5S.H2/c1-4-12-34(32,33)28-19(14(2)3)22(31)27-17(6-5-7-18(23)29)21(30)26-13-15-8-10-16(11-9-15)20(24)25;/h8-11,14,17,19,28H,4-7,12-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31);1H/t17-,19+;/m0./s1
• InChIKey: JVSFPNQKGWBGMH-JUOYHRLASA-N
• XLogP: 0.33
• TPSA: 197.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	0.33
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)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen (CID 159038172) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](NS(=O)(=O)CCC)C(C)C)cc1.[H][H].

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen?

The InChIKey is JVSFPNQKGWBGMH-JUOYHRLASA-N. The full InChI is InChI=1S/C22H36N6O5S.H2/c1-4-12-34(32,33)28-19(14(2)3)22(31)27-17(6-5-7-18(23)29)21(30)26-13-15-8-10-16(11-9-15)20(24)25;/h8-11,14,17,19,28H,4-7,12-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31);1H/t17-,19+;/m0./s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen has a molecular weight of 498.65 g/mol, XLogP of 0.33, 15 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)-3-methyl-2-(propylsulfonylamino)butanoyl]amino]hexanediamide;molecular hydrogen is sourced from PubChem (CID 159038172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).