6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid

C22H35N3O6S — CID 54435875

IUPAC6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESCN(CC1CCC(C(=O)NCCCCCC(=O)O)CC1)C(=O)CCSc1cc(O)[nH]c1O
InChIInChI=1S/C22H35N3O6S/c1-25(19(27)10-12-32-17-13-18(26)24-22(17)31)14-15-6-8-16(9-7-15)21(30)23-11-4-2-3-5-20(28)29/h13,15-16,24,26,31H,2-12,14H2,1H3,(H,23,30)(H,28,29)
InChIKeyWKROXGBFHCEFEG-UHFFFAOYSA-N
MW469.60 g/mol
LogP2.93
Rot. Bonds13

About 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid

6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid (PubChem CID 54435875) has the molecular formula C22H35N3O6S and a molecular weight of 469.60 g/mol. Its IUPAC name is 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
PubChem CID54435875
Molecular FormulaC22H35N3O6S
Molecular Weight469.60 g/mol
Exact Mass469.22
IUPAC Name6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
SMILESCN(CC1CCC(C(=O)NCCCCCC(=O)O)CC1)C(=O)CCSc1cc(O)[nH]c1O
InChIInChI=1S/C22H35N3O6S/c1-25(19(27)10-12-32-17-13-18(26)24-22(17)31)14-15-6-8-16(9-7-15)21(30)23-11-4-2-3-5-20(28)29/h13,15-16,24,26,31H,2-12,14H2,1H3,(H,23,30)(H,28,29)
InChIKeyWKROXGBFHCEFEG-UHFFFAOYSA-N
XLogP2.93
TPSA142.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-Carboxyethylsulfanyl)-2,5-dihydroxypyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54419810
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
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
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
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
CID 91122661
16-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]hexadecanoic acid
CID 91127852

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid (CID 54435875) is 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid is CN(CC1CCC(C(=O)NCCCCCC(=O)O)CC1)C(=O)CCSc1cc(O)[nH]c1O.
What is the InChIKey of 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
The InChIKey is WKROXGBFHCEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6S/c1-25(19(27)10-12-32-17-13-18(26)24-22(17)31)14-15-6-8-16(9-7-15)21(30)23-11-4-2-3-5-20(28)29/h13,15-16,24,26,31H,2-12,14H2,1H3,(H,23,30)(H,28,29).
What are the key properties of 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid?
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid has a molecular weight of 469.60 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid is sourced from PubChem (CID 54435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).