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

C24H30N2O6S2 — CID 139339009

IUPAC2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(S(N)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H30N2O6S2/c1-14-10-17(11-15(2)22(14)32-24(3,4)23(28)29)19-12-26(34(25,30)31)13-20(19)21(27)16-6-8-18(33-5)9-7-16/h6-11,19-20H,12-13H2,1-5H3,(H,28,29)(H2,25,30,31)/t19-,20+/m1/s1
InChIKeyYZAZACHCZYXHFD-UXHICEINSA-N
MW506.65 g/mol
LogP3.37
Rot. Bonds8

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

2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 139339009) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID139339009
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
IUPAC Name2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(S(N)(=O)=O)C[C@@H]2c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C24H30N2O6S2/c1-14-10-17(11-15(2)22(14)32-24(3,4)23(28)29)19-12-26(34(25,30)31)13-20(19)21(27)16-6-8-18(33-5)9-7-16/h6-11,19-20H,12-13H2,1-5H3,(H,28,29)(H2,25,30,31)/t19-,20+/m1/s1
InChIKeyYZAZACHCZYXHFD-UXHICEINSA-N
XLogP3.37
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 139339009) is 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(S(N)(=O)=O)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-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YZAZACHCZYXHFD-UXHICEINSA-N. The full InChI is InChI=1S/C24H30N2O6S2/c1-14-10-17(11-15(2)22(14)32-24(3,4)23(28)29)19-12-26(34(25,30)31)13-20(19)21(27)16-6-8-18(33-5)9-7-16/h6-11,19-20H,12-13H2,1-5H3,(H,28,29)(H2,25,30,31)/t19-,20+/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(3S,4R)-4-(4-methylsulfanylbenzoyl)-1-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 506.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 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-sulfamoylpyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139339009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).