5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide

C31H56N2O3S — CID 90735280

IUPAC5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
SMILESCC1CCCCCCCCC(Sc2cc(O)n(C(C)(C)CC(C)(C)CC(=O)NC(C)C)c2O)CCCC1
InChIInChI=1S/C31H56N2O3S/c1-23(2)32-27(34)21-30(4,5)22-31(6,7)33-28(35)20-26(29(33)36)37-25-18-13-11-9-8-10-12-16-24(3)17-14-15-19-25/h20,23-25,35-36H,8-19,21-22H2,1-7H3,(H,32,34)
InChIKeyZPOQCKYRGBZOBF-UHFFFAOYSA-N
MW536.87 g/mol
LogP8.76
Rot. Bonds8

About 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide

5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide (PubChem CID 90735280) has the molecular formula C31H56N2O3S and a molecular weight of 536.87 g/mol. Its IUPAC name is 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
PubChem CID90735280
Molecular FormulaC31H56N2O3S
Molecular Weight536.87 g/mol
Exact Mass536.40
IUPAC Name5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
SMILESCC1CCCCCCCCC(Sc2cc(O)n(C(C)(C)CC(C)(C)CC(=O)NC(C)C)c2O)CCCC1
InChIInChI=1S/C31H56N2O3S/c1-23(2)32-27(34)21-30(4,5)22-31(6,7)33-28(35)20-26(29(33)36)37-25-18-13-11-9-8-10-12-16-24(3)17-14-15-19-25/h20,23-25,35-36H,8-19,21-22H2,1-7H3,(H,32,34)
InChIKeyZPOQCKYRGBZOBF-UHFFFAOYSA-N
XLogP8.76
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
6-[[4-[[3-[(2,5-dihydroxy-1H-pyrrol-3-yl)sulfanyl]propanoyl-methylamino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 54435875
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
N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
CID 90807905
5-[3-(9-ethyl-5-methyl-14-propylcyclotetradeca-1,3,5,7,9,11,13-heptaen-1-yl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-N-(3-ethylpentyl)-3,3,5-trimethylhexanamide
CID 90814151
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 90875631
4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
CID 90900036
N-[1-amino-6-[3-[3-(2,3-diamino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-1-oxohexan-2-yl]-2,6-bis(propanoylamino)hexanamide
CID 90942628

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide?
The IUPAC name of 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide (CID 90735280) is 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide.
What is the SMILES notation for 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide?
The canonical SMILES for 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide is CC1CCCCCCCCC(Sc2cc(O)n(C(C)(C)CC(C)(C)CC(=O)NC(C)C)c2O)CCCC1.
What is the InChIKey of 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide?
The InChIKey is ZPOQCKYRGBZOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N2O3S/c1-23(2)32-27(34)21-30(4,5)22-31(6,7)33-28(35)20-26(29(33)36)37-25-18-13-11-9-8-10-12-16-24(3)17-14-15-19-25/h20,23-25,35-36H,8-19,21-22H2,1-7H3,(H,32,34).
What are the key properties of 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide?
5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide has a molecular weight of 536.87 g/mol, XLogP of 8.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 90735280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).