2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

C26H34N2O7S — CID 69333083

IUPAC2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H]2C[C@@H](COc3ccccc3C(=O)O)N(C(=O)OC(C)(C)C)C2)c(C)c1
InChIInChI=1S/C26H34N2O7S/c1-16-11-17(2)23(18(3)12-16)36(32,33)27-19-13-20(28(14-19)25(31)35-26(4,5)6)15-34-22-10-8-7-9-21(22)24(29)30/h7-12,19-20,27H,13-15H2,1-6H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyCWPLWMXRUWGQBI-PMACEKPBSA-N
MW518.63 g/mol
LogP4.05
Rot. Bonds7

About 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 69333083) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID69333083
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H]2C[C@@H](COc3ccccc3C(=O)O)N(C(=O)OC(C)(C)C)C2)c(C)c1
InChIInChI=1S/C26H34N2O7S/c1-16-11-17(2)23(18(3)12-16)36(32,33)27-19-13-20(28(14-19)25(31)35-26(4,5)6)15-34-22-10-8-7-9-21(22)24(29)30/h7-12,19-20,27H,13-15H2,1-6H3,(H,29,30)/t19-,20-/m0/s1
InChIKeyCWPLWMXRUWGQBI-PMACEKPBSA-N
XLogP4.05
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (CID 69333083) is 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H]2C[C@@H](COc3ccccc3C(=O)O)N(C(=O)OC(C)(C)C)C2)c(C)c1.
What is the InChIKey of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is CWPLWMXRUWGQBI-PMACEKPBSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-16-11-17(2)23(18(3)12-16)36(32,33)27-19-13-20(28(14-19)25(31)35-26(4,5)6)15-34-22-10-8-7-9-21(22)24(29)30/h7-12,19-20,27H,13-15H2,1-6H3,(H,29,30)/t19-,20-/m0/s1.
What are the key properties of 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 518.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 69333083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).