methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C31H26Cl3N3O6S — CID 69375539

IUPACmethyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1cc(S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C31H26Cl3N3O6S/c1-18-6-12-21(13-7-18)44(41,42)22-14-15-23(32)26(17-22)36-31(40)37-27(30(39)43-2)16-19-8-10-20(11-9-19)35-29(38)28-24(33)4-3-5-25(28)34/h3-15,17,27H,16H2,1-2H3,(H,35,38)(H2,36,37,40)/t27-/m0/s1
InChIKeyKRKVSAMBXMLPDZ-MHZLTWQESA-N
MW674.99 g/mol
LogP6.95
Rot. Bonds9

About methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 69375539) has the molecular formula C31H26Cl3N3O6S and a molecular weight of 674.99 g/mol. Its IUPAC name is methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
PubChem CID69375539
Molecular FormulaC31H26Cl3N3O6S
Molecular Weight674.99 g/mol
Exact Mass673.06
IUPAC Namemethyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1cc(S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C31H26Cl3N3O6S/c1-18-6-12-21(13-7-18)44(41,42)22-14-15-23(32)26(17-22)36-31(40)37-27(30(39)43-2)16-19-8-10-20(11-9-19)35-29(38)28-24(33)4-3-5-25(28)34/h3-15,17,27H,16H2,1-2H3,(H,35,38)(H2,36,37,40)/t27-/m0/s1
InChIKeyKRKVSAMBXMLPDZ-MHZLTWQESA-N
XLogP6.95
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.99
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512
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 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69374631
methyl (2S)-2-[(2-cyclopentylsulfonylphenyl)carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 69376558
(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69374275
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[2-(2-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 69424692
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 69375539) is methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)Nc1cc(S(=O)(=O)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
The InChIKey is KRKVSAMBXMLPDZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H26Cl3N3O6S/c1-18-6-12-21(13-7-18)44(41,42)22-14-15-23(32)26(17-22)36-31(40)37-27(30(39)43-2)16-19-8-10-20(11-9-19)35-29(38)28-24(33)4-3-5-25(28)34/h3-15,17,27H,16H2,1-2H3,(H,35,38)(H2,36,37,40)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 674.99 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 69375539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).