5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid

C32H39NO5 — CID 100995988

IUPAC5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
SMILESO=C(O)c1cc([13C](=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H39NO5/c34-30-19-18-28(23-29(30)32(36)37)31(35)25-33(24-27-16-7-4-8-17-27)20-10-1-2-11-21-38-22-12-9-15-26-13-5-3-6-14-26/h3-8,13-14,16-19,23,34H,1-2,9-12,15,20-22,24-25H2,(H,36,37)/i31+1
InChIKeyIPSBSKSPROIXPL-PNKYBBEISA-N
MW518.66 g/mol
LogP6.38
Rot. Bonds18

About 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid

5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid (PubChem CID 100995988) has the molecular formula C32H39NO5 and a molecular weight of 518.66 g/mol. Its IUPAC name is 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid.

Molecular Properties

Compound Name5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
PubChem CID100995988
Molecular FormulaC32H39NO5
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
SMILESO=C(O)c1cc([13C](=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1O
InChIInChI=1S/C32H39NO5/c34-30-19-18-28(23-29(30)32(36)37)31(35)25-33(24-27-16-7-4-8-17-27)20-10-1-2-11-21-38-22-12-9-15-26-13-5-3-6-14-26/h3-8,13-14,16-19,23,34H,1-2,9-12,15,20-22,24-25H2,(H,36,37)/i31+1
InChIKeyIPSBSKSPROIXPL-PNKYBBEISA-N
XLogP6.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid?
The IUPAC name of 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid (CID 100995988) is 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid.
What is the SMILES notation for 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid?
The canonical SMILES for 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid is O=C(O)c1cc([13C](=O)CN(CCCCCCOCCCCc2ccccc2)Cc2ccccc2)ccc1O.
What is the InChIKey of 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid?
The InChIKey is IPSBSKSPROIXPL-PNKYBBEISA-N. The full InChI is InChI=1S/C32H39NO5/c34-30-19-18-28(23-29(30)32(36)37)31(35)25-33(24-27-16-7-4-8-17-27)20-10-1-2-11-21-38-22-12-9-15-26-13-5-3-6-14-26/h3-8,13-14,16-19,23,34H,1-2,9-12,15,20-22,24-25H2,(H,36,37)/i31+1.
What are the key properties of 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid?
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid has a molecular weight of 518.66 g/mol, XLogP of 6.38, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid is sourced from PubChem (CID 100995988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).