methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

C29H30Cl2N4O6S — CID 69377585

IUPACmethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C29H30Cl2N4O6S/c1-41-28(37)24(18-19-12-14-20(15-13-19)32-27(36)26-21(30)8-7-9-22(26)31)34-29(38)33-23-10-3-4-11-25(23)42(39,40)35-16-5-2-6-17-35/h3-4,7-15,24H,2,5-6,16-18H2,1H3,(H,32,36)(H2,33,34,38)
InChIKeyJPYVYRCJNDBGIP-UHFFFAOYSA-N
MW633.55 g/mol
LogP5.33
Rot. Bonds9

About methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate

methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (PubChem CID 69377585) has the molecular formula C29H30Cl2N4O6S and a molecular weight of 633.55 g/mol. Its IUPAC name is methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
PubChem CID69377585
Molecular FormulaC29H30Cl2N4O6S
Molecular Weight633.55 g/mol
Exact Mass632.13
IUPAC Namemethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C29H30Cl2N4O6S/c1-41-28(37)24(18-19-12-14-20(15-13-19)32-27(36)26-21(30)8-7-9-22(26)31)34-29(38)33-23-10-3-4-11-25(23)42(39,40)35-16-5-2-6-17-35/h3-4,7-15,24H,2,5-6,16-18H2,1H3,(H,32,36)(H2,33,34,38)
InChIKeyJPYVYRCJNDBGIP-UHFFFAOYSA-N
XLogP5.33
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
methyl (2S)-2-[[2-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375234
methyl (2S)-2-[[2-(cyclohexylmethylsulfamoyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375235
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375539
methyl 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-(piperidin-1-ylsulfonylamino)propanoate
CID 11179849
methyl 3-[4-(2,7-naphthyridin-1-yloxy)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69375037
3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
CID 69425524
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[5-methoxy-2-(piperidine-1-carbonyl)phenyl]carbamoylamino]propanoic acid
CID 69376435
methyl 2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-phenylpropanoate
CID 4807317
2-(4-acetamidophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 55921108
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate (CID 69377585) is methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
The InChIKey is JPYVYRCJNDBGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O6S/c1-41-28(37)24(18-19-12-14-20(15-13-19)32-27(36)26-21(30)8-7-9-22(26)31)34-29(38)33-23-10-3-4-11-25(23)42(39,40)35-16-5-2-6-17-35/h3-4,7-15,24H,2,5-6,16-18H2,1H3,(H,32,36)(H2,33,34,38).
What are the key properties of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate?
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate has a molecular weight of 633.55 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 69377585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).