2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid

C26H34N2O7S — CID 69333082

IUPAC2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cccc1[C@@H]1C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7S/c1-15-11-16(2)23(17(3)12-15)36(32,33)27-18-13-21(28(14-18)25(31)35-26(4,5)6)19-9-8-10-20(24(29)30)22(19)34-7/h8-12,18,21,27H,13-14H2,1-7H3,(H,29,30)/t18-,21-/m0/s1
InChIKeyXSTAEYXNOCVVMV-RXVVDRJESA-N
MW518.63 g/mol
LogP4.35
Rot. Bonds6

About 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid

2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid (PubChem CID 69333082) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid
PubChem CID69333082
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid
SMILESCOc1c(C(=O)O)cccc1[C@@H]1C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7S/c1-15-11-16(2)23(17(3)12-15)36(32,33)27-18-13-21(28(14-18)25(31)35-26(4,5)6)19-9-8-10-20(24(29)30)22(19)34-7/h8-12,18,21,27H,13-14H2,1-7H3,(H,29,30)/t18-,21-/m0/s1
InChIKeyXSTAEYXNOCVVMV-RXVVDRJESA-N
XLogP4.35
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid (CID 69333082) is 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid is COc1c(C(=O)O)cccc1[C@@H]1C[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid?
The InChIKey is XSTAEYXNOCVVMV-RXVVDRJESA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-15-11-16(2)23(17(3)12-15)36(32,33)27-18-13-21(28(14-18)25(31)35-26(4,5)6)19-9-8-10-20(24(29)30)22(19)34-7/h8-12,18,21,27H,13-14H2,1-7H3,(H,29,30)/t18-,21-/m0/s1.
What are the key properties of 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid?
2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid has a molecular weight of 518.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 69333082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).