2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid

C32H43NO7 — CID 70102781

IUPAC2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
SMILESCCCc1ccc(CCC(CC(CCCCNC(=O)c2ccccc2C(=O)O)C(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C32H43NO7/c1-5-10-22-14-16-23(17-15-22)18-19-24(29(35)36)21-25(31(39)40-32(2,3)4)11-8-9-20-33-28(34)26-12-6-7-13-27(26)30(37)38/h6-7,12-17,24-25H,5,8-11,18-21H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyODZIMPFQOIMDQV-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.92
Rot. Bonds16

About 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid

2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid (PubChem CID 70102781) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
PubChem CID70102781
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Name2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
SMILESCCCc1ccc(CCC(CC(CCCCNC(=O)c2ccccc2C(=O)O)C(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C32H43NO7/c1-5-10-22-14-16-23(17-15-22)18-19-24(29(35)36)21-25(31(39)40-32(2,3)4)11-8-9-20-33-28(34)26-12-6-7-13-27(26)30(37)38/h6-7,12-17,24-25H,5,8-11,18-21H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyODZIMPFQOIMDQV-UHFFFAOYSA-N
XLogP5.92
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
2-[2-(2-ethylbutanoylamino)ethylcarbamoyl]benzoic acid
CID 113083346
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836

Frequently Asked Questions

What is the IUPAC name of 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid (CID 70102781) is 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid is CCCc1ccc(CCC(CC(CCCCNC(=O)c2ccccc2C(=O)O)C(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid?
The InChIKey is ODZIMPFQOIMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO7/c1-5-10-22-14-16-23(17-15-22)18-19-24(29(35)36)21-25(31(39)40-32(2,3)4)11-8-9-20-33-28(34)26-12-6-7-13-27(26)30(37)38/h6-7,12-17,24-25H,5,8-11,18-21H2,1-4H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid?
2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid has a molecular weight of 553.70 g/mol, XLogP of 5.92, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid is sourced from PubChem (CID 70102781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).