(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate

C23H36N2O7 — CID 123268693

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate
SMILESC#CCC(C)(C)OCCC(CC)(CC)OCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C23H36N2O7/c1-6-13-22(4,5)30-16-14-23(7-2,8-3)31-17-15-24-18(26)9-12-21(29)32-25-19(27)10-11-20(25)28/h1,10-11,27-28H,7-9,12-17H2,2-5H3,(H,24,26)
InChIKeyXFPDLJJJIPAPKQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.53
Rot. Bonds15

About (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate (PubChem CID 123268693) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate
PubChem CID123268693
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate
SMILESC#CCC(C)(C)OCCC(CC)(CC)OCCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C23H36N2O7/c1-6-13-22(4,5)30-16-14-23(7-2,8-3)31-17-15-24-18(26)9-12-21(29)32-25-19(27)10-11-20(25)28/h1,10-11,27-28H,7-9,12-17H2,2-5H3,(H,24,26)
InChIKeyXFPDLJJJIPAPKQ-UHFFFAOYSA-N
XLogP2.53
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[3-[4-[2-[2-[2-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 54567786
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2-methoxyethoxycarbonylamino)ethoxy]butanoate
CID 90688224
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
CID 90695646
(2,5-dihydroxypyrrol-1-yl) (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90695787
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoate
CID 90695892
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoate
CID 90824032
(2,5-Dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate
CID 90848496
(2,5-Dihydroxypyrrol-1-yl) 3-[2-[2-(but-3-ynoylamino)ethoxy]ethoxy]propanoate
CID 90866294
1-O-tert-butyl 5-O-(2,5-dihydroxypyrrol-1-yl) 2-(3-propoxypropanoylamino)pentanedioate
CID 90883571
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxycarbonylamino]pentanoate
CID 90903140

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate (CID 123268693) is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate is C#CCC(C)(C)OCCC(CC)(CC)OCCNC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate?
The InChIKey is XFPDLJJJIPAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7/c1-6-13-22(4,5)30-16-14-23(7-2,8-3)31-17-15-24-18(26)9-12-21(29)32-25-19(27)10-11-20(25)28/h1,10-11,27-28H,7-9,12-17H2,2-5H3,(H,24,26).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate has a molecular weight of 452.55 g/mol, XLogP of 2.53, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-ethyl-1-(2-methylpent-4-yn-2-yloxy)pentan-3-yl]oxyethylamino]-4-oxobutanoate is sourced from PubChem (CID 123268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).