(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid

C27H25FN2O6 — CID 24744020

IUPAC(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cn2)cc1F
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-17(14-21(24)28)22-9-6-16(15-29-22)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35)/t20-,23+/m0/s1
InChIKeyKIOMZNDZWCDLOV-NZQKXSOJSA-N
MW492.50 g/mol
LogP3.58
Rot. Bonds10

About (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid

(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid (PubChem CID 24744020) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid
PubChem CID24744020
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cn2)cc1F
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-17(14-21(24)28)22-9-6-16(15-29-22)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35)/t20-,23+/m0/s1
InChIKeyKIOMZNDZWCDLOV-NZQKXSOJSA-N
XLogP3.58
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid (CID 24744020) is (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid is COc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)O)cn2)cc1F.
What is the InChIKey of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid?
The InChIKey is KIOMZNDZWCDLOV-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-36-24-11-8-17(14-21(24)28)22-9-6-16(15-29-22)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35)/t20-,23+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid has a molecular weight of 492.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 24744020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).