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

C32H35NO6S — CID 139338857

IUPAC2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H35NO6S/c1-20-15-24(16-21(2)29(20)39-32(3,4)30(35)36)26-17-33(31(37)38-19-22-9-7-6-8-10-22)18-27(26)28(34)23-11-13-25(40-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,35,36)/t26-,27+/m0/s1
InChIKeyILOZWWHDYKADHN-RRPNLBNLSA-N
MW561.70 g/mol
LogP6.50
Rot. Bonds9

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

2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338857) has the molecular formula C32H35NO6S and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID139338857
Molecular FormulaC32H35NO6S
Molecular Weight561.70 g/mol
Exact Mass561.22
IUPAC Name2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C32H35NO6S/c1-20-15-24(16-21(2)29(20)39-32(3,4)30(35)36)26-17-33(31(37)38-19-22-9-7-6-8-10-22)18-27(26)28(34)23-11-13-25(40-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,35,36)/t26-,27+/m0/s1
InChIKeyILOZWWHDYKADHN-RRPNLBNLSA-N
XLogP6.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.50
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-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 139338857) is 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@@H]2CN(C(=O)OCc3ccccc3)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-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ILOZWWHDYKADHN-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H35NO6S/c1-20-15-24(16-21(2)29(20)39-32(3,4)30(35)36)26-17-33(31(37)38-19-22-9-7-6-8-10-22)18-27(26)28(34)23-11-13-25(40-5)14-12-23/h6-16,26-27H,17-19H2,1-5H3,(H,35,36)/t26-,27+/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3R,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 561.70 g/mol, XLogP of 6.50, 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,4S)-4-(4-methylsulfanylbenzoyl)-1-phenylmethoxycarbonylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).