N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide

C22H39N3O4S — CID 90794490

IUPACN-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
SMILESCCSc1cc(O)n(CCCCCC(=O)NCCCCC(NC(C)=O)C(C)C)c1O
InChIInChI=1S/C22H39N3O4S/c1-5-30-19-15-21(28)25(22(19)29)14-10-6-7-12-20(27)23-13-9-8-11-18(16(2)3)24-17(4)26/h15-16,18,28-29H,5-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyURDGNOYAHGDEJS-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.02
Rot. Bonds15

About N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide

N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide (PubChem CID 90794490) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
PubChem CID90794490
Molecular FormulaC22H39N3O4S
Molecular Weight441.64 g/mol
Exact Mass441.27
IUPAC NameN-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
SMILESCCSc1cc(O)n(CCCCCC(=O)NCCCCC(NC(C)=O)C(C)C)c1O
InChIInChI=1S/C22H39N3O4S/c1-5-30-19-15-21(28)25(22(19)29)14-10-6-7-12-20(27)23-13-9-8-11-18(16(2)3)24-17(4)26/h15-16,18,28-29H,5-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyURDGNOYAHGDEJS-UHFFFAOYSA-N
XLogP4.02
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
6-[[4-[[2,5-Dihydroxy-3-(2-hydroxyethylsulfanyl)pyrrol-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 53770927
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
N-cyclohexyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54077466
N-cyclopropyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54185267
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
N-cyclopentyl-N-[2-(2,5-dihydroxy-1-nonylpyrrol-3-yl)sulfanylethyl]formamide
CID 54530156
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

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The IUPAC name of N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide (CID 90794490) is N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide.
What is the SMILES notation for N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The canonical SMILES for N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide is CCSc1cc(O)n(CCCCCC(=O)NCCCCC(NC(C)=O)C(C)C)c1O.
What is the InChIKey of N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
The InChIKey is URDGNOYAHGDEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-5-30-19-15-21(28)25(22(19)29)14-10-6-7-12-20(27)23-13-9-8-11-18(16(2)3)24-17(4)26/h15-16,18,28-29H,5-14H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide?
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide has a molecular weight of 441.64 g/mol, XLogP of 4.02, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide is sourced from PubChem (CID 90794490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).