(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen

C25H37N5O5S — CID 158014415

About (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen (PubChem CID 158014415) has the molecular formula C25H37N5O5S and a molecular weight of 519.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
• PubChem CID: 158014415
• Molecular Formula: C25H37N5O5S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.25
• IUPAC Name: (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)O)cc1.[H][H]
• InChI: InChI=1S/C25H35N5O5S.H2/c1-16(2)13-21(24(32)28-14-18-9-11-20(12-10-18)23(26)27)29-25(33)22(17(3)31)30-36(34,35)15-19-7-5-4-6-8-19;/h4-12,16-17,21-22,30-31H,13-15H2,1-3H3,(H3,26,27)(H,28,32)(H,29,33);1H/t17?,21-,22+;/m0./s1
• InChIKey: FFGZZDIBVIXPEJ-DHKVGMDSSA-N
• XLogP: 1.23
• TPSA: 174.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	1.23
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)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen (CID 158014415) is (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen.

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

The canonical SMILES for (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)O)cc1.[H][H].

What is the InChIKey of (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen?

The InChIKey is FFGZZDIBVIXPEJ-DHKVGMDSSA-N. The full InChI is InChI=1S/C25H35N5O5S.H2/c1-16(2)13-21(24(32)28-14-18-9-11-20(12-10-18)23(26)27)29-25(33)22(17(3)31)30-36(34,35)15-19-7-5-4-6-8-19;/h4-12,16-17,21-22,30-31H,13-15H2,1-3H3,(H3,26,27)(H,28,32)(H,29,33);1H/t17?,21-,22+;/m0./s1.

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

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen has a molecular weight of 519.67 g/mol, XLogP of 1.23, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen is sourced from PubChem (CID 158014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).