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

C32H34BrNO6S — CID 146605919

IUPAC2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(Br)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34BrNO6S/c1-6-41-25-13-7-21(8-14-25)28(35)27-18-34(31(38)39-24-11-9-23(33)10-12-24)17-26(27)22-15-19(2)29(20(3)16-22)40-32(4,5)30(36)37/h7-16,26-27H,6,17-18H2,1-5H3,(H,36,37)/t26-,27?/m1/s1
InChIKeyIBFYCDANJPKQIK-AVJYQCBHSA-N
MW640.60 g/mol
LogP7.52
Rot. Bonds9

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

2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 146605919) has the molecular formula C32H34BrNO6S and a molecular weight of 640.60 g/mol. Its IUPAC name is 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID146605919
Molecular FormulaC32H34BrNO6S
Molecular Weight640.60 g/mol
Exact Mass639.13
IUPAC Name2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCCSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(Br)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H34BrNO6S/c1-6-41-25-13-7-21(8-14-25)28(35)27-18-34(31(38)39-24-11-9-23(33)10-12-24)17-26(27)22-15-19(2)29(20(3)16-22)40-32(4,5)30(36)37/h7-16,26-27H,6,17-18H2,1-5H3,(H,36,37)/t26-,27?/m1/s1
InChIKeyIBFYCDANJPKQIK-AVJYQCBHSA-N
XLogP7.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromophenyl) (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 146605918
2-[2,6-dimethyl-4-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
2-[4-[(3S,4R)-1-(4-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338975
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339328
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999
2-[4-[(4S)-1-(3,4-dichlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339021
2-[4-[(3S)-1-(3-chlorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439932
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
2-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339192
2-[2,6-dimethyl-4-[4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid;2-[4-[1-methoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 145439963
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
(2,4-dichlorophenyl) (3R,4S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 146605919) is 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is CCSc1ccc(C(=O)C2CN(C(=O)Oc3ccc(Br)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is IBFYCDANJPKQIK-AVJYQCBHSA-N. The full InChI is InChI=1S/C32H34BrNO6S/c1-6-41-25-13-7-21(8-14-25)28(35)27-18-34(31(38)39-24-11-9-23(33)10-12-24)17-26(27)22-15-19(2)29(20(3)16-22)40-32(4,5)30(36)37/h7-16,26-27H,6,17-18H2,1-5H3,(H,36,37)/t26-,27?/m1/s1.
What are the key properties of 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 640.60 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-(4-bromophenoxy)carbonyl-4-(4-ethylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146605919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).