methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C31H34Cl2N4O6S — CID 69375235

IUPACmethyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C31H34Cl2N4O6S/c1-43-30(39)26(18-20-14-16-22(17-15-20)35-29(38)28-23(32)10-7-11-24(28)33)37-31(40)36-25-12-5-6-13-27(25)44(41,42)34-19-21-8-3-2-4-9-21/h5-7,10-17,21,26,34H,2-4,8-9,18-19H2,1H3,(H,35,38)(H2,36,37,40)/t26-/m0/s1
InChIKeyMUVFAYIVUAITJK-SANMLTNESA-N
MW661.61 g/mol
LogP6.01
Rot. Bonds11

About methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 69375235) has the molecular formula C31H34Cl2N4O6S and a molecular weight of 661.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
PubChem CID69375235
Molecular FormulaC31H34Cl2N4O6S
Molecular Weight661.61 g/mol
Exact Mass660.16
IUPAC Namemethyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C31H34Cl2N4O6S/c1-43-30(39)26(18-20-14-16-22(17-15-20)35-29(38)28-23(32)10-7-11-24(28)33)37-31(40)36-25-12-5-6-13-27(25)44(41,42)34-19-21-8-3-2-4-9-21/h5-7,10-17,21,26,34H,2-4,8-9,18-19H2,1H3,(H,35,38)(H2,36,37,40)/t26-/m0/s1
InChIKeyMUVFAYIVUAITJK-SANMLTNESA-N
XLogP6.01
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375234
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375539
(2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376065
(2S)-2-(cyclohexylmethylsulfamoylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69363102
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69373855
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 69375235) is methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)NCC1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The InChIKey is MUVFAYIVUAITJK-SANMLTNESA-N. The full InChI is InChI=1S/C31H34Cl2N4O6S/c1-43-30(39)26(18-20-14-16-22(17-15-20)35-29(38)28-23(32)10-7-11-24(28)33)37-31(40)36-25-12-5-6-13-27(25)44(41,42)34-19-21-8-3-2-4-9-21/h5-7,10-17,21,26,34H,2-4,8-9,18-19H2,1H3,(H,35,38)(H2,36,37,40)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 661.61 g/mol, XLogP of 6.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 69375235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).