(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

C34H38ClNO6S — CID 139338883

IUPAC(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
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38ClNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1
InChIKeyJMAGMVISBFADPI-VAVYLYDRSA-N
MW624.20 g/mol
LogP7.57
Rot. Bonds10

About (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

(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 (PubChem CID 139338883) has the molecular formula C34H38ClNO6S and a molecular weight of 624.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139338883
Molecular FormulaC34H38ClNO6S
Molecular Weight624.20 g/mol
Exact Mass623.21
IUPAC Name(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
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H38ClNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1
InChIKeyJMAGMVISBFADPI-VAVYLYDRSA-N
XLogP7.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.20
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC(=O)C(C)(C)Oc1c(C)cc(C[C@@H]2CN(C(=O)Oc3ccc(Cl)cc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of (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?
The InChIKey is JMAGMVISBFADPI-VAVYLYDRSA-N. The full InChI is InChI=1S/C34H38ClNO6S/c1-7-40-32(38)34(4,5)42-31-21(2)16-23(17-22(31)3)18-25-19-36(33(39)41-27-12-10-26(35)11-13-27)20-29(25)30(37)24-8-14-28(43-6)15-9-24/h8-17,25,29H,7,18-20H2,1-6H3/t25-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.20 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139338883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).