(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate

C19H32N2O7 — CID 123695139

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h7-8,23-24H,6,9-13H2,1-5H3,(H,20,22)
InChIKeyQWIYJTARKNOCLR-UHFFFAOYSA-N
MW400.47 g/mol
LogP1.75
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate (PubChem CID 123695139) has the molecular formula C19H32N2O7 and a molecular weight of 400.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
PubChem CID123695139
Molecular FormulaC19H32N2O7
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
SMILESCOC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h7-8,23-24H,6,9-13H2,1-5H3,(H,20,22)
InChIKeyQWIYJTARKNOCLR-UHFFFAOYSA-N
XLogP1.75
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123212089
(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-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate
CID 123852787
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
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) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate (CID 123695139) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate is COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
The InChIKey is QWIYJTARKNOCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O7/c1-18(2,26-5)11-13-27-19(3,4)10-12-20-14(22)6-9-17(25)28-21-15(23)7-8-16(21)24/h7-8,23-24H,6,9-13H2,1-5H3,(H,20,22).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate has a molecular weight of 400.47 g/mol, XLogP of 1.75, 12 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-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123695139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).