3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide

C21H38N2O4S — CID 90851548

IUPAC3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)C(C)C)c1O
InChIInChI=1S/C21H38N2O4S/c1-7-28-17-14-19(25)23(20(17)26)12-9-18(24)22-11-13-27-21(5,6)10-8-16(4)15(2)3/h14-16,25-26H,7-13H2,1-6H3,(H,22,24)
InChIKeyIFRCTBPWJPUBTC-UHFFFAOYSA-N
MW414.61 g/mol
LogP4.39
Rot. Bonds13

About 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide

3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide (PubChem CID 90851548) has the molecular formula C21H38N2O4S and a molecular weight of 414.61 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
PubChem CID90851548
Molecular FormulaC21H38N2O4S
Molecular Weight414.61 g/mol
Exact Mass414.26
IUPAC Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)C(C)C)c1O
InChIInChI=1S/C21H38N2O4S/c1-7-28-17-14-19(25)23(20(17)26)12-9-18(24)22-11-13-27-21(5,6)10-8-16(4)15(2)3/h14-16,25-26H,7-13H2,1-6H3,(H,22,24)
InChIKeyIFRCTBPWJPUBTC-UHFFFAOYSA-N
XLogP4.39
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide?
The IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide (CID 90851548) is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide.
What is the SMILES notation for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide?
The canonical SMILES for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide is CCSc1cc(O)n(CCC(=O)NCCOC(C)(C)CCC(C)C(C)C)c1O.
What is the InChIKey of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide?
The InChIKey is IFRCTBPWJPUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O4S/c1-7-28-17-14-19(25)23(20(17)26)12-9-18(24)22-11-13-27-21(5,6)10-8-16(4)15(2)3/h14-16,25-26H,7-13H2,1-6H3,(H,22,24).
What are the key properties of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide?
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide has a molecular weight of 414.61 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide is sourced from PubChem (CID 90851548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).