2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

C33H43NO6S — CID 139339191

IUPAC2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C33H43NO6S/c1-20-7-11-26(12-8-20)39-32(38)34-18-25(28(19-34)29(35)24-9-13-27(41-6)14-10-24)17-23-15-21(2)30(22(3)16-23)40-33(4,5)31(36)37/h9-10,13-16,20,25-26,28H,7-8,11-12,17-19H2,1-6H3,(H,36,37)/t20?,25-,26?,28-/m0/s1
InChIKeyTZKDYYFMOIDAKQ-SCVBVTPKSA-N
MW581.78 g/mol
LogP6.96
Rot. Bonds9

About 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139339191) has the molecular formula C33H43NO6S and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID139339191
Molecular FormulaC33H43NO6S
Molecular Weight581.78 g/mol
Exact Mass581.28
IUPAC Name2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C33H43NO6S/c1-20-7-11-26(12-8-20)39-32(38)34-18-25(28(19-34)29(35)24-9-13-27(41-6)14-10-24)17-23-15-21(2)30(22(3)16-23)40-33(4,5)31(36)37/h9-10,13-16,20,25-26,28H,7-8,11-12,17-19H2,1-6H3,(H,36,37)/t20?,25-,26?,28-/m0/s1
InChIKeyTZKDYYFMOIDAKQ-SCVBVTPKSA-N
XLogP6.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 139339191) is 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(C(=O)OC3CCC(C)CC3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is TZKDYYFMOIDAKQ-SCVBVTPKSA-N. The full InChI is InChI=1S/C33H43NO6S/c1-20-7-11-26(12-8-20)39-32(38)34-18-25(28(19-34)29(35)24-9-13-27(41-6)14-10-24)17-23-15-21(2)30(22(3)16-23)40-33(4,5)31(36)37/h9-10,13-16,20,25-26,28H,7-8,11-12,17-19H2,1-6H3,(H,36,37)/t20?,25-,26?,28-/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 581.78 g/mol, XLogP of 6.96, 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-[[(3R,4R)-1-(4-methylcyclohexyl)oxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).