5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid

C18H22N2O5S — CID 167171859

IUPAC5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid
SMILESO=C(O)CCCCSc1cccc2c1CN(C1CC[C@@H](O)NC1=O)C2=O
InChIInChI=1S/C18H22N2O5S/c21-15-8-7-13(17(24)19-15)20-10-12-11(18(20)25)4-3-5-14(12)26-9-2-1-6-16(22)23/h3-5,13,15,21H,1-2,6-10H2,(H,19,24)(H,22,23)/t13?,15-/m1/s1
InChIKeyBGMHHWVLQFZHRM-AWKYBWMHSA-N
MW378.45 g/mol
LogP1.59
Rot. Bonds7

About 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid

5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid (PubChem CID 167171859) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid
PubChem CID167171859
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid
SMILESO=C(O)CCCCSc1cccc2c1CN(C1CC[C@@H](O)NC1=O)C2=O
InChIInChI=1S/C18H22N2O5S/c21-15-8-7-13(17(24)19-15)20-10-12-11(18(20)25)4-3-5-14(12)26-9-2-1-6-16(22)23/h3-5,13,15,21H,1-2,6-10H2,(H,19,24)(H,22,23)/t13?,15-/m1/s1
InChIKeyBGMHHWVLQFZHRM-AWKYBWMHSA-N
XLogP1.59
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid with MolForge

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Related Compounds

12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
4-(5-chloropentyl)-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167248086
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid?
The IUPAC name of 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid (CID 167171859) is 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid.
What is the SMILES notation for 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid?
The canonical SMILES for 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid is O=C(O)CCCCSc1cccc2c1CN(C1CC[C@@H](O)NC1=O)C2=O.
What is the InChIKey of 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid?
The InChIKey is BGMHHWVLQFZHRM-AWKYBWMHSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-15-8-7-13(17(24)19-15)20-10-12-11(18(20)25)4-3-5-14(12)26-9-2-1-6-16(22)23/h3-5,13,15,21H,1-2,6-10H2,(H,19,24)(H,22,23)/t13?,15-/m1/s1.
What are the key properties of 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid?
5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid is sourced from PubChem (CID 167171859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).