4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid

C48H48N4O9S — CID 166124422

IUPAC4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(C3(O)c4ccc(N5CCN(C(=O)O)CC5)cc4CN3C3CCC(O)NC3O)cc2)cc1
InChIInChI=1S/C48H48N4O9S/c1-62(58,59)39-16-7-32(8-17-39)40-18-9-33-28-38(60-30-31-5-3-2-4-6-31)15-19-41(33)45(40)61-37-13-10-35(11-14-37)48(57)42-20-12-36(50-23-25-51(26-24-50)47(55)56)27-34(42)29-52(48)43-21-22-44(53)49-46(43)54/h2-20,27-28,43-44,46,49,53-54,57H,21-26,29-30H2,1H3,(H,55,56)
InChIKeyIEZRZBMWLMBCIZ-UHFFFAOYSA-N
MW857.00 g/mol
LogP6.48
Rot. Bonds10

About 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid

4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid (PubChem CID 166124422) has the molecular formula C48H48N4O9S and a molecular weight of 857.00 g/mol. Its IUPAC name is 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid
PubChem CID166124422
Molecular FormulaC48H48N4O9S
Molecular Weight857.00 g/mol
Exact Mass856.31
IUPAC Name4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(C3(O)c4ccc(N5CCN(C(=O)O)CC5)cc4CN3C3CCC(O)NC3O)cc2)cc1
InChIInChI=1S/C48H48N4O9S/c1-62(58,59)39-16-7-32(8-17-39)40-18-9-33-28-38(60-30-31-5-3-2-4-6-31)15-19-41(33)45(40)61-37-13-10-35(11-14-37)48(57)42-20-12-36(50-23-25-51(26-24-50)47(55)56)27-34(42)29-52(48)43-21-22-44(53)49-46(43)54/h2-20,27-28,43-44,46,49,53-54,57H,21-26,29-30H2,1H3,(H,55,56)
InChIKeyIEZRZBMWLMBCIZ-UHFFFAOYSA-N
XLogP6.48
TPSA172.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.00
LogP ≤ 56.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid (CID 166124422) is 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(C3(O)c4ccc(N5CCN(C(=O)O)CC5)cc4CN3C3CCC(O)NC3O)cc2)cc1.
What is the InChIKey of 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid?
The InChIKey is IEZRZBMWLMBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4O9S/c1-62(58,59)39-16-7-32(8-17-39)40-18-9-33-28-38(60-30-31-5-3-2-4-6-31)15-19-41(33)45(40)61-37-13-10-35(11-14-37)48(57)42-20-12-36(50-23-25-51(26-24-50)47(55)56)27-34(42)29-52(48)43-21-22-44(53)49-46(43)54/h2-20,27-28,43-44,46,49,53-54,57H,21-26,29-30H2,1H3,(H,55,56).
What are the key properties of 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid?
4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid has a molecular weight of 857.00 g/mol, XLogP of 6.48, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-hydroxy-1-[4-[2-(4-methylsulfonylphenyl)-6-phenylmethoxynaphthalen-1-yl]oxyphenyl]-3H-isoindol-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 166124422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).