2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

C34H31N3O7S — CID 20780971

About 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20780971) has the molecular formula C34H31N3O7S and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 20780971
• Molecular Formula: C34H31N3O7S
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.19
• IUPAC Name: 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: [C-]#[N+]c1cccc(S(=O)(=O)NC2(COc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)cc3)CCCC2)c1
• InChI: InChI=1S/C34H31N3O7S/c1-35-25-7-6-8-29(22-25)45(41,42)37-34(19-4-5-20-34)23-43-26-15-17-28(18-16-26)44-27-13-11-24(12-14-27)21-32(38)36-31-10-3-2-9-30(31)33(39)40/h2-3,6-18,22,37H,4-5,19-21,23H2,(H,36,38)(H,39,40)
• InChIKey: BTQGQEQKDPICFB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 135.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (CID 20780971) is 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is [C-]#[N+]c1cccc(S(=O)(=O)NC2(COc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)cc3)CCCC2)c1.

What is the InChIKey of 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is BTQGQEQKDPICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7S/c1-35-25-7-6-8-29(22-25)45(41,42)37-34(19-4-5-20-34)23-43-26-15-17-28(18-16-26)44-27-13-11-24(12-14-27)21-32(38)36-31-10-3-2-9-30(31)33(39)40/h2-3,6-18,22,37H,4-5,19-21,23H2,(H,36,38)(H,39,40).

What are the key properties of 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 625.70 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[[1-[(3-isocyanophenyl)sulfonylamino]cyclopentyl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20780971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).