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

C37H39FN4O6S — CID 20585039

IUPAC3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C37H39FN4O6S/c1-41(31-12-6-3-7-13-31)49(47,48)33-14-8-11-30(23-33)40-37(46)42(32-21-19-28(20-22-32)27-9-4-2-5-10-27)25-26-15-17-29(18-16-26)35(43)39-24-34(38)36(44)45/h3,6-8,11-23,27,34H,2,4-5,9-10,24-25H2,1H3,(H,39,43)(H,40,46)(H,44,45)
InChIKeyJJEFPKXVXPPNAP-UHFFFAOYSA-N
MW686.81 g/mol
LogP6.95
Rot. Bonds12

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

3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20585039) has the molecular formula C37H39FN4O6S and a molecular weight of 686.81 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20585039
Molecular FormulaC37H39FN4O6S
Molecular Weight686.81 g/mol
Exact Mass686.26
IUPAC Name3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C37H39FN4O6S/c1-41(31-12-6-3-7-13-31)49(47,48)33-14-8-11-30(23-33)40-37(46)42(32-21-19-28(20-22-32)27-9-4-2-5-10-27)25-26-15-17-29(18-16-26)35(43)39-24-34(38)36(44)45/h3,6-8,11-23,27,34H,2,4-5,9-10,24-25H2,1H3,(H,39,43)(H,40,46)(H,44,45)
InChIKeyJJEFPKXVXPPNAP-UHFFFAOYSA-N
XLogP6.95
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 56.95
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-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20585039) is 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is JJEFPKXVXPPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O6S/c1-41(31-12-6-3-7-13-31)49(47,48)33-14-8-11-30(23-33)40-37(46)42(32-21-19-28(20-22-32)27-9-4-2-5-10-27)25-26-15-17-29(18-16-26)35(43)39-24-34(38)36(44)45/h3,6-8,11-23,27,34H,2,4-5,9-10,24-25H2,1H3,(H,39,43)(H,40,46)(H,44,45).
What are the key properties of 3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 686.81 g/mol, XLogP of 6.95, 12 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-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20585039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).