3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C38H42N4O6S — CID 68908696

IUPAC3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C38H42N4O6S/c1-2-42(33-13-7-4-8-14-33)49(47,48)34-15-9-12-32(26-34)40-38(46)41-36(29-18-16-28(17-19-29)27-10-5-3-6-11-27)30-20-22-31(23-21-30)37(45)39-25-24-35(43)44/h4,7-9,12-23,26-27,36H,2-3,5-6,10-11,24-25H2,1H3,(H,39,45)(H,43,44)(H2,40,41,46)
InChIKeyVAAMLHNXBBDMLS-UHFFFAOYSA-N
MW682.84 g/mol
LogP7.07
Rot. Bonds13

About 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 68908696) has the molecular formula C38H42N4O6S and a molecular weight of 682.84 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID68908696
Molecular FormulaC38H42N4O6S
Molecular Weight682.84 g/mol
Exact Mass682.28
IUPAC Name3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C38H42N4O6S/c1-2-42(33-13-7-4-8-14-33)49(47,48)34-15-9-12-32(26-34)40-38(46)41-36(29-18-16-28(17-19-29)27-10-5-3-6-11-27)30-20-22-31(23-21-30)37(45)39-25-24-35(43)44/h4,7-9,12-23,26-27,36H,2-3,5-6,10-11,24-25H2,1H3,(H,39,45)(H,43,44)(H2,40,41,46)
InChIKeyVAAMLHNXBBDMLS-UHFFFAOYSA-N
XLogP7.07
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-[(1S)-1-phenylethyl]urea
CID 15907748
1-Methyl-1-[2-[4-[(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)methyl]phenyl]phenyl]sulfonyl-3-(2-phenylethyl)urea
CID 15491229
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584883
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584884
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584898
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584903
3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-methyl-3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584927
3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20585024
3-[[4-[[4-cyclohexyl-N-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20585025
3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20585039
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20585041
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20585046

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 68908696) is 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is CCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)NC(c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VAAMLHNXBBDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O6S/c1-2-42(33-13-7-4-8-14-33)49(47,48)34-15-9-12-32(26-34)40-38(46)41-36(29-18-16-28(17-19-29)27-10-5-3-6-11-27)30-20-22-31(23-21-30)37(45)39-25-24-35(43)44/h4,7-9,12-23,26-27,36H,2-3,5-6,10-11,24-25H2,1H3,(H,39,45)(H,43,44)(H2,40,41,46).
What are the key properties of 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 682.84 g/mol, XLogP of 7.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexylphenyl)-[[3-[ethyl(phenyl)sulfamoyl]phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68908696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).