3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C39H43FN4O6S — CID 20585024

IUPAC3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1C
InChIInChI=1S/C39H43FN4O6S/c1-3-44(34-12-8-5-9-13-34)51(49,50)36-24-32(21-14-27(36)2)42-39(48)43(33-22-19-30(20-23-33)29-10-6-4-7-11-29)26-28-15-17-31(18-16-28)37(45)41-25-35(40)38(46)47/h5,8-9,12-24,29,35H,3-4,6-7,10-11,25-26H2,1-2H3,(H,41,45)(H,42,48)(H,46,47)
InChIKeyXBPPQIANRZDNHO-UHFFFAOYSA-N
MW714.86 g/mol
LogP7.65
Rot. Bonds13

About 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20585024) has the molecular formula C39H43FN4O6S and a molecular weight of 714.86 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20585024
Molecular FormulaC39H43FN4O6S
Molecular Weight714.86 g/mol
Exact Mass714.29
IUPAC Name3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1C
InChIInChI=1S/C39H43FN4O6S/c1-3-44(34-12-8-5-9-13-34)51(49,50)36-24-32(21-14-27(36)2)42-39(48)43(33-22-19-30(20-23-33)29-10-6-4-7-11-29)26-28-15-17-31(18-16-28)37(45)41-25-35(40)38(46)47/h5,8-9,12-24,29,35H,3-4,6-7,10-11,25-26H2,1-2H3,(H,41,45)(H,42,48)(H,46,47)
InChIKeyXBPPQIANRZDNHO-UHFFFAOYSA-N
XLogP7.65
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.86
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20585024) is 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)ccc1C.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is XBPPQIANRZDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4O6S/c1-3-44(34-12-8-5-9-13-34)51(49,50)36-24-32(21-14-27(36)2)42-39(48)43(33-22-19-30(20-23-33)29-10-6-4-7-11-29)26-28-15-17-31(18-16-28)37(45)41-25-35(40)38(46)47/h5,8-9,12-24,29,35H,3-4,6-7,10-11,25-26H2,1-2H3,(H,41,45)(H,42,48)(H,46,47).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 714.86 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).