4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide

C26H47N3O4S — CID 90875631

IUPAC4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
SMILESCNC(CCSc1cc(O)n(C(C)(C)CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C)c1O)C(C)=O
InChIInChI=1S/C26H47N3O4S/c1-17(30)18(27-11)12-13-34-19-14-20(31)29(21(19)32)26(9,10)16-24(5,6)22(33)28-25(7,8)15-23(2,3)4/h14,18,27,31-32H,12-13,15-16H2,1-11H3,(H,28,33)
InChIKeyBWBFLOCIVXROAK-UHFFFAOYSA-N
MW497.75 g/mol
LogP5.04
Rot. Bonds12

About 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide

4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide (PubChem CID 90875631) has the molecular formula C26H47N3O4S and a molecular weight of 497.75 g/mol. Its IUPAC name is 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide.

Molecular Properties

Compound Name4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
PubChem CID90875631
Molecular FormulaC26H47N3O4S
Molecular Weight497.75 g/mol
Exact Mass497.33
IUPAC Name4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
SMILESCNC(CCSc1cc(O)n(C(C)(C)CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C)c1O)C(C)=O
InChIInChI=1S/C26H47N3O4S/c1-17(30)18(27-11)12-13-34-19-14-20(31)29(21(19)32)26(9,10)16-24(5,6)22(33)28-25(7,8)15-23(2,3)4/h14,18,27,31-32H,12-13,15-16H2,1-11H3,(H,28,33)
InChIKeyBWBFLOCIVXROAK-UHFFFAOYSA-N
XLogP5.04
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylbutanoyl]amino]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4-methylpentanamide
CID 57303384
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
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
4-[1-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)ethyl]-N-methylcyclohexane-1-carboxamide
CID 90900036
4-(1-Ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-4-methyl-3-(methylamino)pentan-2-one
CID 90933096
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
4-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 90970917

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide?
The IUPAC name of 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) is 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide.
What is the SMILES notation for 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide?
The canonical SMILES for 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide is CNC(CCSc1cc(O)n(C(C)(C)CC(C)(C)C(=O)NC(C)(C)CC(C)(C)C)c1O)C(C)=O.
What is the InChIKey of 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide?
The InChIKey is BWBFLOCIVXROAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O4S/c1-17(30)18(27-11)12-13-34-19-14-20(31)29(21(19)32)26(9,10)16-24(5,6)22(33)28-25(7,8)15-23(2,3)4/h14,18,27,31-32H,12-13,15-16H2,1-11H3,(H,28,33).
What are the key properties of 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide?
4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide has a molecular weight of 497.75 g/mol, XLogP of 5.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dihydroxy-3-[3-(methylamino)-4-oxopentyl]sulfanylpyrrol-1-yl]-2,2,4-trimethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide is sourced from PubChem (CID 90875631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).