ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate

C33H37ClN2O5S — CID 139339234

IUPACethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37ClN2O5S/c1-7-40-31(38)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-36(32(39)35-25-12-10-24(34)11-13-25)19-28(27)29(37)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3,(H,35,39)/t27-,28+/m1/s1
InChIKeyHPPHCTXAALMLHJ-IZLXSDGUSA-N
MW609.19 g/mol
LogP7.53
Rot. Bonds9

About ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 139339234) has the molecular formula C33H37ClN2O5S and a molecular weight of 609.19 g/mol. Its IUPAC name is ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
PubChem CID139339234
Molecular FormulaC33H37ClN2O5S
Molecular Weight609.19 g/mol
Exact Mass608.21
IUPAC Nameethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37ClN2O5S/c1-7-40-31(38)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-36(32(39)35-25-12-10-24(34)11-13-25)19-28(27)29(37)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3,(H,35,39)/t27-,28+/m1/s1
InChIKeyHPPHCTXAALMLHJ-IZLXSDGUSA-N
XLogP7.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.19
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 139339234) is ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
The InChIKey is HPPHCTXAALMLHJ-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H37ClN2O5S/c1-7-40-31(38)33(4,5)41-30-20(2)16-23(17-21(30)3)27-18-36(32(39)35-25-12-10-24(34)11-13-25)19-28(27)29(37)22-8-14-26(42-6)15-9-22/h8-17,27-28H,7,18-19H2,1-6H3,(H,35,39)/t27-,28+/m1/s1.
What are the key properties of ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate?
ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 609.19 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S,4R)-1-[(4-chlorophenyl)carbamoyl]-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 139339234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).