(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide

C24H33N5O5S2 — CID 58594923

About (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide (PubChem CID 58594923) has the molecular formula C24H33N5O5S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide
• PubChem CID: 58594923
• Molecular Formula: C24H33N5O5S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.19
• IUPAC Name: (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCSC)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)O)cc1
• InChI: InChI=1S/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16?,20-,21+/m0/s1
• InChIKey: OKVYPUQMYBQLCM-KCECWRNFSA-N
• XLogP: 0.69
• TPSA: 174.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide?

The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide (CID 58594923) is (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide.

What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide?

The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCSC)NC(=O)[C@H](NS(=O)(=O)Cc2ccccc2)C(C)O)cc1.

What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide?

The InChIKey is OKVYPUQMYBQLCM-KCECWRNFSA-N. The full InChI is InChI=1S/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16?,20-,21+/m0/s1.

What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide?

(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide has a molecular weight of 535.69 g/mol, XLogP of 0.69, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 58594923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).