(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate

C28H46N2O8 — CID 123838257

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
SMILESC=CCCC(CCCCC)OC(=O)CCC(=O)NC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H46N2O8/c1-7-9-11-13-21(12-10-8-2)37-25(34)17-14-22(31)29-27(3,4)18-19-36-28(5,6)20-26(35)38-30-23(32)15-16-24(30)33/h8,15-16,21,32-33H,2,7,9-14,17-20H2,1,3-6H3,(H,29,31)
InChIKeyRJJNECDEBCMBBI-UHFFFAOYSA-N
MW538.68 g/mol
LogP4.56
Rot. Bonds19

About (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate

(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate (PubChem CID 123838257) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
PubChem CID123838257
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
SMILESC=CCCC(CCCCC)OC(=O)CCC(=O)NC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H46N2O8/c1-7-9-11-13-21(12-10-8-2)37-25(34)17-14-22(31)29-27(3,4)18-19-36-28(5,6)20-26(35)38-30-23(32)15-16-24(30)33/h8,15-16,21,32-33H,2,7,9-14,17-20H2,1,3-6H3,(H,29,31)
InChIKeyRJJNECDEBCMBBI-UHFFFAOYSA-N
XLogP4.56
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123212089
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379
Tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate
CID 90987406
Tert-butyl 16-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-16-oxohexadecanoate
CID 91251193
Cyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
CID 123141812
4-(2,5-dihydroxypyrrol-1-yl)oxy-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]butanamide
CID 123222257
(2,5-Dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
CID 123256242
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
CID 123384107
(2-Hydroxy-2-methyl-5-oxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]propoxy]propanoylamino]octanoate
CID 123415011
(2,5-Dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
CID 123429100
(2,5-Dihydroxypyrrol-1-yl) 2-ethyl-2-methyl-4-[3-methyl-6-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-6-oxohexan-3-yl]oxybutanoate
CID 123505032
(2,5-Dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate
CID 123522042

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate (CID 123838257) is (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate is C=CCCC(CCCCC)OC(=O)CCC(=O)NC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The InChIKey is RJJNECDEBCMBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O8/c1-7-9-11-13-21(12-10-8-2)37-25(34)17-14-22(31)29-27(3,4)18-19-36-28(5,6)20-26(35)38-30-23(32)15-16-24(30)33/h8,15-16,21,32-33H,2,7,9-14,17-20H2,1,3-6H3,(H,29,31).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate has a molecular weight of 538.68 g/mol, XLogP of 4.56, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate is sourced from PubChem (CID 123838257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).