(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide

C23H29N5O7S2 — CID 87599423

About (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide

(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide (PubChem CID 87599423) has the molecular formula C23H29N5O7S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
• PubChem CID: 87599423
• Molecular Formula: C23H29N5O7S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.15
• IUPAC Name: (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
• SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NO)cc1
• InChI: InChI=1S/C23H29N5O7S2/c1-3-4-16-35-18-9-13-20(14-10-18)36(31,32)27-21(22(29)26-30)6-5-15-25-23(24)28-37(33,34)19-11-7-17(2)8-12-19/h7-14,21,27,30H,5-6,15-16H2,1-2H3,(H,26,29)(H3,24,25,28)/t21-/m1/s1
• InChIKey: MBDOLNLYJOZZPG-OAQYLSRUSA-N
• XLogP: 0.62
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide?

The IUPAC name of (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide (CID 87599423) is (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide.

What is the SMILES notation for (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide?

The canonical SMILES for (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide is CC#CCOc1ccc(S(=O)(=O)N[C@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)NO)cc1.

What is the InChIKey of (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide?

The InChIKey is MBDOLNLYJOZZPG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N5O7S2/c1-3-4-16-35-18-9-13-20(14-10-18)36(31,32)27-21(22(29)26-30)6-5-15-25-23(24)28-37(33,34)19-11-7-17(2)8-12-19/h7-14,21,27,30H,5-6,15-16H2,1-2H3,(H,26,29)(H3,24,25,28)/t21-/m1/s1.

What are the key properties of (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide?

(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide has a molecular weight of 551.65 g/mol, XLogP of 0.62, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide is sourced from PubChem (CID 87599423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).