5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid

C31H37ClN4O5 — CID 59910420

About 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid

5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid (PubChem CID 59910420) has the molecular formula C31H37ClN4O5 and a molecular weight of 581.11 g/mol. Its IUPAC name is 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
• PubChem CID: 59910420
• Molecular Formula: C31H37ClN4O5
• Molecular Weight: 581.11 g/mol
• Exact Mass: 580.25
• IUPAC Name: 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
• SMILES: NC(=O)N(O)CCCCc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)O)c1
• InChI: InChI=1S/C31H37ClN4O5/c32-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)35-18-16-34(17-19-35)20-21-41-28-14-9-23(22-27(28)30(37)38)6-4-5-15-36(40)31(33)39/h1-3,7-14,22,29,40H,4-6,15-21H2,(H2,33,39)(H,37,38)/t29-/m1/s1
• InChIKey: SIJSKZLCWBPJOM-GDLZYMKVSA-N
• XLogP: 4.92
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid?

The IUPAC name of 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid (CID 59910420) is 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid.

What is the SMILES notation for 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid?

The canonical SMILES for 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid is NC(=O)N(O)CCCCc1ccc(OCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)O)c1.

What is the InChIKey of 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid?

The InChIKey is SIJSKZLCWBPJOM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H37ClN4O5/c32-26-12-10-25(11-13-26)29(24-7-2-1-3-8-24)35-18-16-34(17-19-35)20-21-41-28-14-9-23(22-27(28)30(37)38)6-4-5-15-36(40)31(33)39/h1-3,7-14,22,29,40H,4-6,15-21H2,(H2,33,39)(H,37,38)/t29-/m1/s1.

What are the key properties of 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid?

5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid has a molecular weight of 581.11 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 59910420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).