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

C26H38N2O8 — CID 123256242

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
SMILESCC(C)(CCOC(C)(C)CC(=O)On1c(O)ccc1O)NC(=O)CCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C26H38N2O8/c1-25(2,27-20(29)12-15-23(32)35-19-10-8-6-5-7-9-11-19)16-17-34-26(3,4)18-24(33)36-28-21(30)13-14-22(28)31/h13-14,19,30-31H,6,8-12,15-18H2,1-4H3,(H,27,29)
InChIKeyGBPKEBQSAVADPC-UHFFFAOYSA-N
MW506.60 g/mol
LogP2.98
Rot. Bonds12

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

(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate (PubChem CID 123256242) has the molecular formula C26H38N2O8 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
PubChem CID123256242
Molecular FormulaC26H38N2O8
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
SMILESCC(C)(CCOC(C)(C)CC(=O)On1c(O)ccc1O)NC(=O)CCC(=O)OC1CCC#CCCC1
InChIInChI=1S/C26H38N2O8/c1-25(2,27-20(29)12-15-23(32)35-19-10-8-6-5-7-9-11-19)16-17-34-26(3,4)18-24(33)36-28-21(30)13-14-22(28)31/h13-14,19,30-31H,6,8-12,15-18H2,1-4H3,(H,27,29)
InChIKeyGBPKEBQSAVADPC-UHFFFAOYSA-N
XLogP2.98
TPSA136.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylbutoxy]-3-methylpentyl]amino]-4-oxobutanoate
CID 123584274
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123912331
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) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate
CID 123268693
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-(2-nitrosoethoxy)butoxy]butyl]amino]-4-oxobutanoate
CID 123384107
(2,5-Dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate
CID 123522042
(2,5-Dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate
CID 123598555
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 123695139
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate
CID 123735986
(2,5-Dihydroxypyrrol-1-yl) 4-[2-[3-[3-(9-bicyclo[6.1.0]non-4-ynylmethoxy)-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
CID 123775990
(2,5-Dihydroxypyrrol-1-yl) 3-[3-[(4-dec-1-en-5-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate
CID 123838257

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate (CID 123256242) is (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate is CC(C)(CCOC(C)(C)CC(=O)On1c(O)ccc1O)NC(=O)CCC(=O)OC1CCC#CCCC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
The InChIKey is GBPKEBQSAVADPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8/c1-25(2,27-20(29)12-15-23(32)35-19-10-8-6-5-7-9-11-19)16-17-34-26(3,4)18-24(33)36-28-21(30)13-14-22(28)31/h13-14,19,30-31H,6,8-12,15-18H2,1-4H3,(H,27,29).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[3-[(4-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate has a molecular weight of 506.60 g/mol, XLogP of 2.98, 12 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-cyclooct-4-yn-1-yloxy-4-oxobutanoyl)amino]-3-methylbutoxy]-3-methylbutanoate is sourced from PubChem (CID 123256242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).