(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid

C25H28Cl2N2O6S — CID 10311931

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyRIEZNKPULWYALL-FQEVSTJZSA-N
MW555.48 g/mol
LogP4.35
Rot. Bonds10

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10311931) has the molecular formula C25H28Cl2N2O6S and a molecular weight of 555.48 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10311931
Molecular FormulaC25H28Cl2N2O6S
Molecular Weight555.48 g/mol
Exact Mass554.10
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1
InChIKeyRIEZNKPULWYALL-FQEVSTJZSA-N
XLogP4.35
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid (CID 10311931) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid is CS(=O)(=O)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is RIEZNKPULWYALL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 555.48 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfonylethyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10311931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).