(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

C33H35Cl2NO6S — CID 153411983

IUPAC(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
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(Cl)cc3Cl)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H35Cl2NO6S/c1-7-40-31(38)33(4,5)42-30-19(2)14-22(15-20(30)3)25-17-36(32(39)41-28-13-10-23(34)16-27(28)35)18-26(25)29(37)21-8-11-24(43-6)12-9-21/h8-16,25-26H,7,17-18H2,1-6H3/t25-,26+/m0/s1
InChIKeyUAMIYIOFPISABX-IZZNHLLZSA-N
MW644.62 g/mol
LogP8.15
Rot. Bonds9

About (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

(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 (PubChem CID 153411983) has the molecular formula C33H35Cl2NO6S and a molecular weight of 644.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153411983
Molecular FormulaC33H35Cl2NO6S
Molecular Weight644.62 g/mol
Exact Mass643.16
IUPAC Name(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
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(Cl)cc3Cl)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H35Cl2NO6S/c1-7-40-31(38)33(4,5)42-30-19(2)14-22(15-20(30)3)25-17-36(32(39)41-28-13-10-23(34)16-27(28)35)18-26(25)29(37)21-8-11-24(43-6)12-9-21/h8-16,25-26H,7,17-18H2,1-6H3/t25-,26+/m0/s1
InChIKeyUAMIYIOFPISABX-IZZNHLLZSA-N
XLogP8.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.62
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[4-[(3R,4S)-1-(4-chloro-2-fluorophenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139339192
ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 139339234
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
(4-chlorophenyl) (3S,4S)-3-[[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338883
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-[(3R)-1-(4-methylphenoxy)carbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 146605663
3-[4-[1-[1-(2-chlorophenoxy)ethenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
CID 146605752
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139338860
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C(C)(C)Oc1c(C)cc([C@@H]2CN(C(=O)Oc3ccc(Cl)cc3Cl)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (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?
The InChIKey is UAMIYIOFPISABX-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H35Cl2NO6S/c1-7-40-31(38)33(4,5)42-30-19(2)14-22(15-20(30)3)25-17-36(32(39)41-28-13-10-23(34)16-27(28)35)18-26(25)29(37)21-8-11-24(43-6)12-9-21/h8-16,25-26H,7,17-18H2,1-6H3/t25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.62 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153411983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).