CID 58329783

C29H41ClNO5 — CID 58329783

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(Cl)cc1
InChIInChI=1S/C29H41ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h2,13,16-20,22,26,36H,3-12,14-15,21H2,1H3,(H,31,33)(H,34,35)/b16-13+/t26-,29+/m1/s1
InChIKeyGSXUHZQHEZOFIR-DSOHLAICSA-N
MW519.10 g/mol
LogP6.13
Rot. Bonds20

About CID 58329783

CID 58329783 (PubChem CID 58329783) has the molecular formula C29H41ClNO5 and a molecular weight of 519.10 g/mol.

Molecular Properties

Compound NameCID 58329783
PubChem CID58329783
Molecular FormulaC29H41ClNO5
Molecular Weight519.10 g/mol
Exact Mass518.27
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(Cl)cc1
InChIInChI=1S/C29H41ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h2,13,16-20,22,26,36H,3-12,14-15,21H2,1H3,(H,31,33)(H,34,35)/b16-13+/t26-,29+/m1/s1
InChIKeyGSXUHZQHEZOFIR-DSOHLAICSA-N
XLogP6.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.10
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]nonadec-4-enoic acid
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6-[2-(4-Chlorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5340734
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320793
4-[4-(4-Chlorophenyl)butylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 18416219
CID 58329785
CID 58329785
CID 58329787
CID 58329787
CID 58329793
CID 58329793
CID 58329801
CID 58329801
CID 58329807
CID 58329807
CID 58329810
CID 58329810

Frequently Asked Questions

What is the IUPAC name of CID 58329783?
The IUPAC name of CID 58329783 (CID 58329783) is not available.
What is the SMILES notation for CID 58329783?
The canonical SMILES for CID 58329783 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(Cl)cc1.
What is the InChIKey of CID 58329783?
The InChIKey is GSXUHZQHEZOFIR-DSOHLAICSA-N. The full InChI is InChI=1S/C29H41ClNO5/c1-3-4-5-8-11-14-25(32)15-12-9-6-7-10-13-16-26(29(2,36)28(34)35)27(33)31-22-21-23-17-19-24(30)20-18-23/h2,13,16-20,22,26,36H,3-12,14-15,21H2,1H3,(H,31,33)(H,34,35)/b16-13+/t26-,29+/m1/s1.
What are the key properties of CID 58329783?
CID 58329783 has a molecular weight of 519.10 g/mol, XLogP of 6.13, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329783 is sourced from PubChem (CID 58329783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).