4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid

C41H45N3O5S — CID 144737331

IUPAC4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid
SMILESCCN(Sc1cccc(C(=O)Nc2ccc(OCC3CC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C41H45N3O5S/c1-2-44(34-8-4-3-5-9-34)50-36-10-6-7-32(25-36)39(45)43-38-24-23-35(49-27-30-13-14-30)26-37(38)40(46)42-33-21-17-29(18-22-33)12-11-28-15-19-31(20-16-28)41(47)48/h6-7,10,15-26,30,34H,2-5,8-9,11-14,27H2,1H3,(H,42,46)(H,43,45)(H,47,48)
InChIKeyNGZOXPZBMOCJSO-UHFFFAOYSA-N
MW691.89 g/mol
LogP9.13
Rot. Bonds15

About 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid

4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid (PubChem CID 144737331) has the molecular formula C41H45N3O5S and a molecular weight of 691.89 g/mol. Its IUPAC name is 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid
PubChem CID144737331
Molecular FormulaC41H45N3O5S
Molecular Weight691.89 g/mol
Exact Mass691.31
IUPAC Name4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid
SMILESCCN(Sc1cccc(C(=O)Nc2ccc(OCC3CC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C1CCCCC1
InChIInChI=1S/C41H45N3O5S/c1-2-44(34-8-4-3-5-9-34)50-36-10-6-7-32(25-36)39(45)43-38-24-23-35(49-27-30-13-14-30)26-37(38)40(46)42-33-21-17-29(18-22-33)12-11-28-15-19-31(20-16-28)41(47)48/h6-7,10,15-26,30,34H,2-5,8-9,11-14,27H2,1H3,(H,42,46)(H,43,45)(H,47,48)
InChIKeyNGZOXPZBMOCJSO-UHFFFAOYSA-N
XLogP9.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.89
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[ethyl-[3-[[2-[[4-[2-(4-formylphenyl)ethyl]phenyl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]sulfanylamino]cyclohexane-1-carboxylic acid
CID 129269136
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
4-[2-[4-[[2-[[3-(3-carboxyhexylsulfanyl)benzoyl]amino]-5-(diethylamino)benzoyl]amino]phenyl]ethyl]benzoic acid
CID 129269023
methyl 4-[2-[4-[[2-amino-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoate
CID 118863680
dipotassium bis(4-[2-[4-[[2-[[3-[(4-carboxycyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate)
CID 141415116
4-(aminomethyl)-N-[4-(cyclopropylmethoxy)phenyl]benzamide
CID 119325256
dipotassium;4-[2-[4-[[2-[[3-[(4-carboxylatocyclohexyl)-ethylsulfamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
CID 140701779
4-(cyclohexylmethoxy)-3-methoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779558
cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
CID 174840295
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
2-[4-[[4-(cyclopropylmethoxy)phenyl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119185306

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid (CID 144737331) is 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid is CCN(Sc1cccc(C(=O)Nc2ccc(OCC3CC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1)C1CCCCC1.
What is the InChIKey of 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid?
The InChIKey is NGZOXPZBMOCJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O5S/c1-2-44(34-8-4-3-5-9-34)50-36-10-6-7-32(25-36)39(45)43-38-24-23-35(49-27-30-13-14-30)26-37(38)40(46)42-33-21-17-29(18-22-33)12-11-28-15-19-31(20-16-28)41(47)48/h6-7,10,15-26,30,34H,2-5,8-9,11-14,27H2,1H3,(H,42,46)(H,43,45)(H,47,48).
What are the key properties of 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid?
4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid has a molecular weight of 691.89 g/mol, XLogP of 9.13, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[2-[[3-[cyclohexyl(ethyl)amino]sulfanylbenzoyl]amino]-5-(cyclopropylmethoxy)benzoyl]amino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 144737331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).