6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid

C21H32N2O7S — CID 54419810

IUPAC6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1CCC(Cn2c(O)cc(SCCC(=O)O)c2O)CC1
InChIInChI=1S/C21H32N2O7S/c24-17-12-16(31-11-9-19(27)28)21(30)23(17)13-14-5-7-15(8-6-14)20(29)22-10-3-1-2-4-18(25)26/h12,14-15,24,30H,1-11,13H2,(H,22,29)(H,25,26)(H,27,28)
InChIKeyVZZKRAJNABNRGU-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.03
Rot. Bonds13

About 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid

6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 54419810) has the molecular formula C21H32N2O7S and a molecular weight of 456.56 g/mol. Its IUPAC name is 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID54419810
Molecular FormulaC21H32N2O7S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC Name6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C1CCC(Cn2c(O)cc(SCCC(=O)O)c2O)CC1
InChIInChI=1S/C21H32N2O7S/c24-17-12-16(31-11-9-19(27)28)21(30)23(17)13-14-5-7-15(8-6-14)20(29)22-10-3-1-2-4-18(25)26/h12,14-15,24,30H,1-11,13H2,(H,22,29)(H,25,26)(H,27,28)
InChIKeyVZZKRAJNABNRGU-UHFFFAOYSA-N
XLogP3.03
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid with MolForge

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Related Compounds

6-[[4-[[2,5-Dihydroxy-3-(2-hydroxyethylsulfanyl)pyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 53770927
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54435875
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
N-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butyl]-4-[(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 90751449
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
CID 90900036
4-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 91026268
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
CID 91057374
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
CID 91060410

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 54419810) is 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C1CCC(Cn2c(O)cc(SCCC(=O)O)c2O)CC1.
What is the InChIKey of 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is VZZKRAJNABNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S/c24-17-12-16(31-11-9-19(27)28)21(30)23(17)13-14-5-7-15(8-6-14)20(29)22-10-3-1-2-4-18(25)26/h12,14-15,24,30H,1-11,13H2,(H,22,29)(H,25,26)(H,27,28).
What are the key properties of 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 456.56 g/mol, XLogP of 3.03, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[3-(2-carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 54419810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).