(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate

C21H32N2O7 — CID 123735986

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate
SMILESC#CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H32N2O7/c1-6-14-28-21(4,5)12-15-29-20(2,3)11-13-22-16(24)7-10-19(27)30-23-17(25)8-9-18(23)26/h1,8-9,25-26H,7,10-15H2,2-5H3,(H,22,24)
InChIKeyHKZXNTSWJSKQMG-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.75
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate (PubChem CID 123735986) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate
PubChem CID123735986
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate
SMILESC#CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H32N2O7/c1-6-14-28-21(4,5)12-15-29-20(2,3)11-13-22-16(24)7-10-19(27)30-23-17(25)8-9-18(23)26/h1,8-9,25-26H,7,10-15H2,2-5H3,(H,22,24)
InChIKeyHKZXNTSWJSKQMG-UHFFFAOYSA-N
XLogP1.75
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54182966
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54370131
(2,5-Dihydroxypyrrol-1-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54462503
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate (CID 123735986) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate is C#CCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate?
The InChIKey is HKZXNTSWJSKQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-6-14-28-21(4,5)12-15-29-20(2,3)11-13-22-16(24)7-10-19(27)30-23-17(25)8-9-18(23)26/h1,8-9,25-26H,7,10-15H2,2-5H3,(H,22,24).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate has a molecular weight of 424.49 g/mol, XLogP of 1.75, 13 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-[[3-methyl-3-(3-methyl-3-prop-2-ynoxybutoxy)butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123735986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).