3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C38H39FN4O6S — CID 20584927

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C38H39FN4O6S/c1-26-13-20-31(23-35(26)50(48,49)42(2)32-11-7-4-8-12-32)41-38(47)43(33-21-18-29(19-22-33)28-9-5-3-6-10-28)25-27-14-16-30(17-15-27)36(44)40-24-34(39)37(45)46/h4,7-9,11-23,34H,3,5-6,10,24-25H2,1-2H3,(H,40,44)(H,41,47)(H,45,46)
InChIKeyHIMHRGLFJBIMLJ-UHFFFAOYSA-N
MW698.82 g/mol
LogP7.17
Rot. Bonds12

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584927) has the molecular formula C38H39FN4O6S and a molecular weight of 698.82 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584927
Molecular FormulaC38H39FN4O6S
Molecular Weight698.82 g/mol
Exact Mass698.26
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1S(=O)(=O)N(C)c1ccccc1
InChIInChI=1S/C38H39FN4O6S/c1-26-13-20-31(23-35(26)50(48,49)42(2)32-11-7-4-8-12-32)41-38(47)43(33-21-18-29(19-22-33)28-9-5-3-6-10-28)25-27-14-16-30(17-15-27)36(44)40-24-34(39)37(45)46/h4,7-9,11-23,34H,3,5-6,10,24-25H2,1-2H3,(H,40,44)(H,41,47)(H,45,46)
InChIKeyHIMHRGLFJBIMLJ-UHFFFAOYSA-N
XLogP7.17
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584927) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)cc1S(=O)(=O)N(C)c1ccccc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is HIMHRGLFJBIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O6S/c1-26-13-20-31(23-35(26)50(48,49)42(2)32-11-7-4-8-12-32)41-38(47)43(33-21-18-29(19-22-33)28-9-5-3-6-10-28)25-27-14-16-30(17-15-27)36(44)40-24-34(39)37(45)46/h4,7-9,11-23,34H,3,5-6,10,24-25H2,1-2H3,(H,40,44)(H,41,47)(H,45,46).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 698.82 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).