N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide

C28H50N2O4S — CID 90807905

IUPACN-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
SMILESCC(=O)C(CCSc1cc(O)n(C(C)(C)CC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)c1O)C(C)C
InChIInChI=1S/C28H50N2O4S/c1-18(2)20(19(3)31)13-14-35-21-15-22(32)30(23(21)33)28(11,12)17-27(9,10)29-24(34)26(7,8)16-25(4,5)6/h15,18,20,32-33H,13-14,16-17H2,1-12H3,(H,29,34)
InChIKeyHFFIFNPAXCGJJT-UHFFFAOYSA-N
MW510.79 g/mol
LogP6.73
Rot. Bonds12

About N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide

N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide (PubChem CID 90807905) has the molecular formula C28H50N2O4S and a molecular weight of 510.79 g/mol. Its IUPAC name is N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

Compound NameN-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
PubChem CID90807905
Molecular FormulaC28H50N2O4S
Molecular Weight510.79 g/mol
Exact Mass510.35
IUPAC NameN-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide
SMILESCC(=O)C(CCSc1cc(O)n(C(C)(C)CC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)c1O)C(C)C
InChIInChI=1S/C28H50N2O4S/c1-18(2)20(19(3)31)13-14-35-21-15-22(32)30(23(21)33)28(11,12)17-27(9,10)29-24(34)26(7,8)16-25(4,5)6/h15,18,20,32-33H,13-14,16-17H2,1-12H3,(H,29,34)
InChIKeyHFFIFNPAXCGJJT-UHFFFAOYSA-N
XLogP6.73
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,5-dihydroxy-3-(6-methylcyclotetradecyl)sulfanylpyrrol-1-yl]-3,3,5-trimethyl-N-propan-2-ylhexanamide
CID 90735280
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
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
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-[[3-[3-(but-2-enylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 91026268
4-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 91055268
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]cyclohexanecarboxamide
CID 91057374
N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]-2-ethylhexanamide
CID 91122661
N-[1-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethenyl]-2-ethylhexanamide
CID 91193830
4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide
CID 91202750

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide?
The IUPAC name of 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) is N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide.
What is the SMILES notation for N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide?
The canonical SMILES for N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide is CC(=O)C(CCSc1cc(O)n(C(C)(C)CC(C)(C)NC(=O)C(C)(C)CC(C)(C)C)c1O)C(C)C.
What is the InChIKey of N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide?
The InChIKey is HFFIFNPAXCGJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O4S/c1-18(2)20(19(3)31)13-14-35-21-15-22(32)30(23(21)33)28(11,12)17-27(9,10)29-24(34)26(7,8)16-25(4,5)6/h15,18,20,32-33H,13-14,16-17H2,1-12H3,(H,29,34).
What are the key properties of N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide?
N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide has a molecular weight of 510.79 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-acetyl-4-methylpentyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]-2,4-dimethylpentan-2-yl]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 90807905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).