[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate

C17H26N2O4 — CID 123538296

IUPAC[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate
SMILESC=C(CC)N(OC(=O)CCCn1c(O)cc(C)c1O)C(C)=CC
InChIInChI=1S/C17H26N2O4/c1-6-13(4)19(14(5)7-2)23-16(21)9-8-10-18-15(20)11-12(3)17(18)22/h7,11,20,22H,4,6,8-10H2,1-3,5H3
InChIKeyYSRRTNZSJOUWRH-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.60
Rot. Bonds8

About [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate

[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate (PubChem CID 123538296) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate
PubChem CID123538296
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate
SMILESC=C(CC)N(OC(=O)CCCn1c(O)cc(C)c1O)C(C)=CC
InChIInChI=1S/C17H26N2O4/c1-6-13(4)19(14(5)7-2)23-16(21)9-8-10-18-15(20)11-12(3)17(18)22/h7,11,20,22H,4,6,8-10H2,1-3,5H3
InChIKeyYSRRTNZSJOUWRH-UHFFFAOYSA-N
XLogP3.60
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
CID 91104961
(2,5-dihydroxypyrrol-1-yl) 1-(trideuteriomethyl)-2H-pyridine-3-carboxylate
CID 91174749
(2,5-Dihydroxypyrrol-1-yl) 2-ethylbutanoate
CID 53788688
4-(2,5-Dihydroxypyrrol-1-yl)butanoic acid
CID 53867299
3-(2,5-Dihydroxypyrrol-1-yl)-2,2-dimethylpropanoic acid
CID 53929637
(2,5-Dihydroxypyrrol-1-yl) 5-methyl-3-propan-2-ylidenehex-4-enoate
CID 53975860
(2,5-Dihydroxypyrrol-1-yl) 3-ethylidenehex-4-enoate
CID 54302766
2-[3-(2,5-Dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54343922

Frequently Asked Questions

What is the IUPAC name of [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate?
The IUPAC name of [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate (CID 123538296) is [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate.
What is the SMILES notation for [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate?
The canonical SMILES for [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate is C=C(CC)N(OC(=O)CCCn1c(O)cc(C)c1O)C(C)=CC.
What is the InChIKey of [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate?
The InChIKey is YSRRTNZSJOUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-6-13(4)19(14(5)7-2)23-16(21)9-8-10-18-15(20)11-12(3)17(18)22/h7,11,20,22H,4,6,8-10H2,1-3,5H3.
What are the key properties of [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate?
[but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate has a molecular weight of 322.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [but-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate is sourced from PubChem (CID 123538296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).