1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid

C20H32N2O6S2 — CID 2834685

IUPAC1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid
SMILESCC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O
InChIInChI=1S/C20H32N2O6S2/c1-13-5-3-7-15(19(25)26)21(13)17(23)9-11-29-30-12-10-18(24)22-14(2)6-4-8-16(22)20(27)28/h13-16H,3-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYAFUBSHQRSFEPZ-UHFFFAOYSA-N
MW460.62 g/mol
LogP2.86
Rot. Bonds9

About 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid

1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid (PubChem CID 2834685) has the molecular formula C20H32N2O6S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid
PubChem CID2834685
Molecular FormulaC20H32N2O6S2
Molecular Weight460.62 g/mol
Exact Mass460.17
IUPAC Name1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid
SMILESCC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O
InChIInChI=1S/C20H32N2O6S2/c1-13-5-3-7-15(19(25)26)21(13)17(23)9-11-29-30-12-10-18(24)22-14(2)6-4-8-16(22)20(27)28/h13-16H,3-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyYAFUBSHQRSFEPZ-UHFFFAOYSA-N
XLogP2.86
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid (CID 2834685) is 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid is CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O.
What is the InChIKey of 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid?
The InChIKey is YAFUBSHQRSFEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6S2/c1-13-5-3-7-15(19(25)26)21(13)17(23)9-11-29-30-12-10-18(24)22-14(2)6-4-8-16(22)20(27)28/h13-16H,3-12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid?
1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid has a molecular weight of 460.62 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2-carboxy-6-methylpiperidin-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-6-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 2834685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).