3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate

C74H76N8O11S2 — CID 87417369

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)OC(=O)CCNC(=O)c4ccc(CN(C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(C)c6)cc5)c5ccc(C6CCCCC6)cc5)cc4)cc3)c3ccc(C4=CCCCC4)cc3)cc2)c1
InChIInChI=1S/C74H76N8O11S2/c1-51-11-9-17-63(47-51)79-94(89,90)67-39-31-61(32-40-67)77-73(87)81(65-35-27-57(28-36-65)55-13-5-3-6-14-55)49-53-19-23-59(24-20-53)71(85)75-45-43-69(83)93-70(84)44-46-76-72(86)60-25-21-54(22-26-60)50-82(66-37-29-58(30-38-66)56-15-7-4-8-16-56)74(88)78-62-33-41-68(42-34-62)95(91,92)80-64-18-10-12-52(2)48-64/h9-13,17-42,47-48,56,79-80H,3-8,14-16,43-46,49-50H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)
InChIKeyRNIAPTHIFDAZSN-UHFFFAOYSA-N
MW1317.60 g/mol
LogP14.40
Rot. Bonds24

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate

3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate (PubChem CID 87417369) has the molecular formula C74H76N8O11S2 and a molecular weight of 1317.60 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate
PubChem CID87417369
Molecular FormulaC74H76N8O11S2
Molecular Weight1317.60 g/mol
Exact Mass1316.51
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)OC(=O)CCNC(=O)c4ccc(CN(C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(C)c6)cc5)c5ccc(C6CCCCC6)cc5)cc4)cc3)c3ccc(C4=CCCCC4)cc3)cc2)c1
InChIInChI=1S/C74H76N8O11S2/c1-51-11-9-17-63(47-51)79-94(89,90)67-39-31-61(32-40-67)77-73(87)81(65-35-27-57(28-36-65)55-13-5-3-6-14-55)49-53-19-23-59(24-20-53)71(85)75-45-43-69(83)93-70(84)44-46-76-72(86)60-25-21-54(22-26-60)50-82(66-37-29-58(30-38-66)56-15-7-4-8-16-56)74(88)78-62-33-41-68(42-34-62)95(91,92)80-64-18-10-12-52(2)48-64/h9-13,17-42,47-48,56,79-80H,3-8,14-16,43-46,49-50H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)
InChIKeyRNIAPTHIFDAZSN-UHFFFAOYSA-N
XLogP14.40
TPSA258.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.60
LogP ≤ 514.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 87417368
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
4-[[(4-tert-butylcyclohexyl)-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-(cyclohexen-1-yl)-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[4-cyclohexyl-N-[(3,5-dimethylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159910282
3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[N-[(3-cyanophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-ethylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(4-methyl-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid;3-[[4-[[4-cyclohexyl-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 158335800
3-[[4-[[N-[(3-chlorophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526604
3-[[4-[[4-cyclohexyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526685
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
(2R)-3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10282059

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate (CID 87417369) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)OC(=O)CCNC(=O)c4ccc(CN(C(=O)Nc5ccc(S(=O)(=O)Nc6cccc(C)c6)cc5)c5ccc(C6CCCCC6)cc5)cc4)cc3)c3ccc(C4=CCCCC4)cc3)cc2)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate?
The InChIKey is RNIAPTHIFDAZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N8O11S2/c1-51-11-9-17-63(47-51)79-94(89,90)67-39-31-61(32-40-67)77-73(87)81(65-35-27-57(28-36-65)55-13-5-3-6-14-55)49-53-19-23-59(24-20-53)71(85)75-45-43-69(83)93-70(84)44-46-76-72(86)60-25-21-54(22-26-60)50-82(66-37-29-58(30-38-66)56-15-7-4-8-16-56)74(88)78-62-33-41-68(42-34-62)95(91,92)80-64-18-10-12-52(2)48-64/h9-13,17-42,47-48,56,79-80H,3-8,14-16,43-46,49-50H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate has a molecular weight of 1317.60 g/mol, XLogP of 14.40, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoyl 3-[[4-[[4-cyclohexyl-N-[[4-[(3-methylphenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 87417369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).