3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid

C26H35N5O7S — CID 11249961

About 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid

3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 11249961) has the molecular formula C26H35N5O7S and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
• PubChem CID: 11249961
• Molecular Formula: C26H35N5O7S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.23
• IUPAC Name: 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C(CC(=O)O)NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C26H35N5O7S/c1-26(2,3)38-15-21(31-39(36,37)16-18-7-5-4-6-8-18)25(35)30-20(13-22(32)33)24(34)29-14-17-9-11-19(12-10-17)23(27)28/h4-12,20-21,31H,13-16H2,1-3H3,(H3,27,28)(H,29,34)(H,30,35)(H,32,33)/t20?,21-/m1/s1
• InChIKey: UUADJFZGPRPRKW-BPGUCPLFSA-N
• XLogP: 0.85
• TPSA: 200.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	0.85
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 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid?

The IUPAC name of 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid (CID 11249961) is 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(CNC(=O)C(CC(=O)O)NC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid?

The InChIKey is UUADJFZGPRPRKW-BPGUCPLFSA-N. The full InChI is InChI=1S/C26H35N5O7S/c1-26(2,3)38-15-21(31-39(36,37)16-18-7-5-4-6-8-18)25(35)30-20(13-22(32)33)24(34)29-14-17-9-11-19(12-10-17)23(27)28/h4-12,20-21,31H,13-16H2,1-3H3,(H3,27,28)(H,29,34)(H,30,35)(H,32,33)/t20?,21-/m1/s1.

What are the key properties of 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid?

3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 561.66 g/mol, XLogP of 0.85, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 11249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).