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

C38H39FN4O6S — CID 20584884

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C38H39FN4O6S/c1-2-43(33-13-7-4-8-14-33)50(48,49)34-15-9-12-31(24-34)41-38(47)42(32-22-20-29(21-23-32)28-10-5-3-6-11-28)26-27-16-18-30(19-17-27)36(44)40-25-35(39)37(45)46/h4,7-10,12-24,35H,2-3,5-6,11,25-26H2,1H3,(H,40,44)(H,41,47)(H,45,46)
InChIKeyWHAZVSOUHPXBGT-UHFFFAOYSA-N
MW698.82 g/mol
LogP7.25
Rot. Bonds13

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584884) 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-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
PubChem CID20584884
Molecular FormulaC38H39FN4O6S
Molecular Weight698.82 g/mol
Exact Mass698.26
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
InChIInChI=1S/C38H39FN4O6S/c1-2-43(33-13-7-4-8-14-33)50(48,49)34-15-9-12-31(24-34)41-38(47)42(32-22-20-29(21-23-32)28-10-5-3-6-11-28)26-27-16-18-30(19-17-27)36(44)40-25-35(39)37(45)46/h4,7-10,12-24,35H,2-3,5-6,11,25-26H2,1H3,(H,40,44)(H,41,47)(H,45,46)
InChIKeyWHAZVSOUHPXBGT-UHFFFAOYSA-N
XLogP7.25
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584884) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
The InChIKey is WHAZVSOUHPXBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O6S/c1-2-43(33-13-7-4-8-14-33)50(48,49)34-15-9-12-31(24-34)41-38(47)42(32-22-20-29(21-23-32)28-10-5-3-6-11-28)26-27-16-18-30(19-17-27)36(44)40-25-35(39)37(45)46/h4,7-10,12-24,35H,2-3,5-6,11,25-26H2,1H3,(H,40,44)(H,41,47)(H,45,46).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 698.82 g/mol, XLogP of 7.25, 13 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-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).