N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

C28H51N3O8S — CID 91256771

IUPACN-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
SMILESCCCCSc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(C)OC)c1O
InChIInChI=1S/C28H51N3O8S/c1-7-8-20-40-22-21-24(33)31(25(22)34)14-9-10-23(32)29-12-16-37-18-19-38-17-13-30-26(35)28(4,5)39-15-11-27(2,3)36-6/h21,33-34H,7-20H2,1-6H3,(H,29,32)(H,30,35)
InChIKeyFPQSZOKAXRUEAI-UHFFFAOYSA-N
MW589.80 g/mol
LogP3.45
Rot. Bonds23

About N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (PubChem CID 91256771) has the molecular formula C28H51N3O8S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
PubChem CID91256771
Molecular FormulaC28H51N3O8S
Molecular Weight589.80 g/mol
Exact Mass589.34
IUPAC NameN-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
SMILESCCCCSc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(C)OC)c1O
InChIInChI=1S/C28H51N3O8S/c1-7-8-20-40-22-21-24(33)31(25(22)34)14-9-10-23(32)29-12-16-37-18-19-38-17-13-30-26(35)28(4,5)39-15-11-27(2,3)36-6/h21,33-34H,7-20H2,1-6H3,(H,29,32)(H,30,35)
InChIKeyFPQSZOKAXRUEAI-UHFFFAOYSA-N
XLogP3.45
TPSA140.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.80
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
CID 90797268
N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 90823851
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,6-trimethylheptan-2-yloxy)ethyl]propanamide
CID 90851548
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
CID 90940309
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-[2-(2,5,5-trimethylhexan-2-yloxy)ethyl]propanamide
CID 91055040
3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 91084358
2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide
CID 91130820
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 91168069
N-(5-amino-6-oxohexyl)-2-[2-[2-[3-(2-amino-3-oxopropyl)sulfanyl-2,5-dihydroxypyrrol-1-yl]ethoxy]ethoxy]acetamide
CID 91195124
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 91458079

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?
The IUPAC name of N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (CID 91256771) is N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.
What is the SMILES notation for N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?
The canonical SMILES for N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is CCCCSc1cc(O)n(CCCC(=O)NCCOCCOCCNC(=O)C(C)(C)OCCC(C)(C)OC)c1O.
What is the InChIKey of N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?
The InChIKey is FPQSZOKAXRUEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O8S/c1-7-8-20-40-22-21-24(33)31(25(22)34)14-9-10-23(32)29-12-16-37-18-19-38-17-13-30-26(35)28(4,5)39-15-11-27(2,3)36-6/h21,33-34H,7-20H2,1-6H3,(H,29,32)(H,30,35).
What are the key properties of N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?
N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide has a molecular weight of 589.80 g/mol, XLogP of 3.45, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[4-(3-butylsulfanyl-2,5-dihydroxypyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is sourced from PubChem (CID 91256771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).