CID 58329811

C35H45ClNO5 — CID 58329811

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H45ClNO5/c1-3-4-5-8-11-14-31(38)15-12-9-6-7-10-13-16-32(35(2,42)34(40)41)33(39)37-26-25-27-17-19-28(20-18-27)29-21-23-30(36)24-22-29/h2,13,16-24,26,32,42H,3-12,14-15,25H2,1H3,(H,37,39)(H,40,41)/b16-13+/t32-,35+/m1/s1
InChIKeyVCWTVJLHXDHFFX-SKJNOYMISA-N
MW595.20 g/mol
LogP7.80
Rot. Bonds21

About CID 58329811

CID 58329811 (PubChem CID 58329811) has the molecular formula C35H45ClNO5 and a molecular weight of 595.20 g/mol.

Molecular Properties

Compound NameCID 58329811
PubChem CID58329811
Molecular FormulaC35H45ClNO5
Molecular Weight595.20 g/mol
Exact Mass594.30
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C35H45ClNO5/c1-3-4-5-8-11-14-31(38)15-12-9-6-7-10-13-16-32(35(2,42)34(40)41)33(39)37-26-25-27-17-19-28(20-18-27)29-21-23-30(36)24-22-29/h2,13,16-24,26,32,42H,3-12,14-15,25H2,1H3,(H,37,39)(H,40,41)/b16-13+/t32-,35+/m1/s1
InChIKeyVCWTVJLHXDHFFX-SKJNOYMISA-N
XLogP7.80
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.20
LogP ≤ 57.80
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

CID 58329783
CID 58329783
CID 58329784
CID 58329784
(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid
CID 123725331
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-chlorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696475
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 5278939
(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid
CID 123838391
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-(4-methylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320789
2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 44593985
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(2,4-difluorophenyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6321035
2-[(E)-1-[[1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 21158409
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 91459782
2-[(E)-1-[[1-carboxy-2-[4-(5-methoxy-3-pyridinyl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 20842644

Frequently Asked Questions

What is the IUPAC name of CID 58329811?
The IUPAC name of CID 58329811 (CID 58329811) is not available.
What is the SMILES notation for CID 58329811?
The canonical SMILES for CID 58329811 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 58329811?
The InChIKey is VCWTVJLHXDHFFX-SKJNOYMISA-N. The full InChI is InChI=1S/C35H45ClNO5/c1-3-4-5-8-11-14-31(38)15-12-9-6-7-10-13-16-32(35(2,42)34(40)41)33(39)37-26-25-27-17-19-28(20-18-27)29-21-23-30(36)24-22-29/h2,13,16-24,26,32,42H,3-12,14-15,25H2,1H3,(H,37,39)(H,40,41)/b16-13+/t32-,35+/m1/s1.
What are the key properties of CID 58329811?
CID 58329811 has a molecular weight of 595.20 g/mol, XLogP of 7.80, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329811 is sourced from PubChem (CID 58329811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).