2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

C34H39NO6S — CID 139339328

IUPAC2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C34H39NO6S/c1-20(2)23-8-12-26(13-9-23)40-33(39)35-18-28(29(19-35)30(36)24-10-14-27(42-7)15-11-24)25-16-21(3)31(22(4)17-25)41-34(5,6)32(37)38/h8-17,20,28-29H,18-19H2,1-7H3,(H,37,38)/t28-,29+/m1/s1
InChIKeyYPSKBJMKWGYYDU-WDYNHAJCSA-N
MW589.75 g/mol
LogP7.49
Rot. Bonds9

About 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 139339328) has the molecular formula C34H39NO6S and a molecular weight of 589.75 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID139339328
Molecular FormulaC34H39NO6S
Molecular Weight589.75 g/mol
Exact Mass589.25
IUPAC Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C34H39NO6S/c1-20(2)23-8-12-26(13-9-23)40-33(39)35-18-28(29(19-35)30(36)24-10-14-27(42-7)15-11-24)25-16-21(3)31(22(4)17-25)41-34(5,6)32(37)38/h8-17,20,28-29H,18-19H2,1-7H3,(H,37,38)/t28-,29+/m1/s1
InChIKeyYPSKBJMKWGYYDU-WDYNHAJCSA-N
XLogP7.49
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 139339328) is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C(C)C)cc3)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YPSKBJMKWGYYDU-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H39NO6S/c1-20(2)23-8-12-26(13-9-23)40-33(39)35-18-28(29(19-35)30(36)24-10-14-27(42-7)15-11-24)25-16-21(3)31(22(4)17-25)41-34(5,6)32(37)38/h8-17,20,28-29H,18-19H2,1-7H3,(H,37,38)/t28-,29+/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 589.75 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-(4-propan-2-ylphenoxy)carbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).