N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide

C23H31N3O5S3 — CID 87273186

IUPACN-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCN1C(=O)CC(SCCNC(=O)c2ccccc2O)C1=O
InChIInChI=1S/C23H31N3O5S3/c27-18-7-3-2-6-17(18)22(30)25-11-14-32-19-15-21(29)26(23(19)31)12-10-24-20(28)8-4-1-5-16-9-13-33-34-16/h2-3,6-7,16,19,27H,1,4-5,8-15H2,(H,24,28)(H,25,30)
InChIKeyOCXGLGPBRWBGKX-UHFFFAOYSA-N
MW525.72 g/mol
LogP2.81
Rot. Bonds13

About N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide

N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide (PubChem CID 87273186) has the molecular formula C23H31N3O5S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide
PubChem CID87273186
Molecular FormulaC23H31N3O5S3
Molecular Weight525.72 g/mol
Exact Mass525.14
IUPAC NameN-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCN1C(=O)CC(SCCNC(=O)c2ccccc2O)C1=O
InChIInChI=1S/C23H31N3O5S3/c27-18-7-3-2-6-17(18)22(30)25-11-14-32-19-15-21(29)26(23(19)31)12-10-24-20(28)8-4-1-5-16-9-13-33-34-16/h2-3,6-7,16,19,27H,1,4-5,8-15H2,(H,24,28)(H,25,30)
InChIKeyOCXGLGPBRWBGKX-UHFFFAOYSA-N
XLogP2.81
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide (CID 87273186) is N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide is O=C(CCCCC1CCSS1)NCCN1C(=O)CC(SCCNC(=O)c2ccccc2O)C1=O.
What is the InChIKey of N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide?
The InChIKey is OCXGLGPBRWBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S3/c27-18-7-3-2-6-17(18)22(30)25-11-14-32-19-15-21(29)26(23(19)31)12-10-24-20(28)8-4-1-5-16-9-13-33-34-16/h2-3,6-7,16,19,27H,1,4-5,8-15H2,(H,24,28)(H,25,30).
What are the key properties of N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide?
N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide has a molecular weight of 525.72 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-2-hydroxybenzamide is sourced from PubChem (CID 87273186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).