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

C28H41N3O9 — CID 123141812

IUPACcyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
SMILESCC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCCNC(=O)CCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C28H41N3O9/c1-28(2,17-19-30-23(33)12-16-27(37)40-31-24(34)13-14-25(31)35)38-20-8-18-29-22(32)11-15-26(36)39-21-9-6-4-3-5-7-10-21/h13-14,21,34-35H,4,6-12,15-20H2,1-2H3,(H,29,32)(H,30,33)
InChIKeySSMSKNHFTSVBHX-UHFFFAOYSA-N
MW563.65 g/mol
LogP2.10
Rot. Bonds16

About 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

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 (PubChem CID 123141812) has the molecular formula C28H41N3O9 and a molecular weight of 563.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
PubChem CID123141812
Molecular FormulaC28H41N3O9
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Namecyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
SMILESCC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCCNC(=O)CCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C28H41N3O9/c1-28(2,17-19-30-23(33)12-16-27(37)40-31-24(34)13-14-25(31)35)38-20-8-18-29-22(32)11-15-26(36)39-21-9-6-4-3-5-7-10-21/h13-14,21,34-35H,4,6-12,15-20H2,1-2H3,(H,29,32)(H,30,33)
InChIKeySSMSKNHFTSVBHX-UHFFFAOYSA-N
XLogP2.10
TPSA165.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 90930859
(2,5-dihydroxypyrrol-1-yl) 6-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino]hexanoate
CID 123990635
[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
CID 176935672
(2,5-dihydroxypyrrol-1-yl) 6-acetamidohexanoate
CID 91128975
(2,5-dihydroxypyrrol-1-yl) 3-[[6-(hydrazinecarbonyl)-7-hydrazinyl-6-methyl-7-oxoheptanoyl]amino]propanoate
CID 54319212
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
cyclooct-4-yn-1-yl 4-oxobutanoate
CID 88899017
(2,5-dihydroxypyrrol-1-yl) 4-[2-(3,4-dihydroxy-6-methyloxan-2-yl)oxyethylamino]-4-oxobutanoate
CID 123865227
(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butanoate
CID 123337702
bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate
CID 123881623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCNC(=O)CCC(=O)On1c(O)ccc1O)OCCCNC(=O)CCC(=O)OC1CCC#CCCC1.
What is the InChIKey of 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?
The InChIKey is SSMSKNHFTSVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O9/c1-28(2,17-19-30-23(33)12-16-27(37)40-31-24(34)13-14-25(31)35)38-20-8-18-29-22(32)11-15-26(36)39-21-9-6-4-3-5-7-10-21/h13-14,21,34-35H,4,6-12,15-20H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 563.65 g/mol, XLogP of 2.10, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123141812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).