2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H31Cl2NO6S — CID 139339021

IUPAC2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)c(Cl)c3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H31Cl2NO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-21-8-11-25(32)26(33)14-21)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23?,24-/m1/s1
InChIKeyPEGVJJKSNVSRLG-XMMISQBUSA-N
MW616.56 g/mol
LogP7.67
Rot. Bonds8

About 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139339021) has the molecular formula C31H31Cl2NO6S and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139339021
Molecular FormulaC31H31Cl2NO6S
Molecular Weight616.56 g/mol
Exact Mass615.12
IUPAC Name2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)c(Cl)c3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C31H31Cl2NO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-21-8-11-25(32)26(33)14-21)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23?,24-/m1/s1
InChIKeyPEGVJJKSNVSRLG-XMMISQBUSA-N
XLogP7.67
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139339021) is 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccc(Cl)c(Cl)c3)CC2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is PEGVJJKSNVSRLG-XMMISQBUSA-N. The full InChI is InChI=1S/C31H31Cl2NO6S/c1-17-12-20(13-18(2)28(17)40-31(3,4)29(36)37)23-15-34(30(38)39-21-8-11-25(32)26(33)14-21)16-24(23)27(35)19-6-9-22(41-5)10-7-19/h6-14,23-24H,15-16H2,1-5H3,(H,36,37)/t23?,24-/m1/s1.
What are the key properties of 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 616.56 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).