1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid

C26H28N2O6S2 — CID 10346856

IUPAC1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1SSc1ccccc1C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C26H28N2O6S2/c29-23(27-15-7-5-11-19(27)25(31)32)17-9-1-3-13-21(17)35-36-22-14-4-2-10-18(22)24(30)28-16-8-6-12-20(28)26(33)34/h1-4,9-10,13-14,19-20H,5-8,11-12,15-16H2,(H,31,32)(H,33,34)
InChIKeyFJYWCFXEIDXLTC-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.64
Rot. Bonds7

About 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid

1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 10346856) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
PubChem CID10346856
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)c1ccccc1SSc1ccccc1C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C26H28N2O6S2/c29-23(27-15-7-5-11-19(27)25(31)32)17-9-1-3-13-21(17)35-36-22-14-4-2-10-18(22)24(30)28-16-8-6-12-20(28)26(33)34/h1-4,9-10,13-14,19-20H,5-8,11-12,15-16H2,(H,31,32)(H,33,34)
InChIKeyFJYWCFXEIDXLTC-UHFFFAOYSA-N
XLogP4.64
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(2R)-1-[2-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 79034919
(2R)-1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 79035089
1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 43355997

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid (CID 10346856) is 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)c1ccccc1SSc1ccccc1C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is FJYWCFXEIDXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c29-23(27-15-7-5-11-19(27)25(31)32)17-9-1-3-13-21(17)35-36-22-14-4-2-10-18(22)24(30)28-16-8-6-12-20(28)26(33)34/h1-4,9-10,13-14,19-20H,5-8,11-12,15-16H2,(H,31,32)(H,33,34).
What are the key properties of 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid?
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 10346856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).