(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C18H29N3O8 — CID 54109610

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O8/c1-17(2,3)27-15(25)19-9-10-20(16(26)28-18(4,5)6)11-14(24)29-21-12(22)7-8-13(21)23/h7-8,22-23H,9-11H2,1-6H3,(H,19,25)
InChIKeyNGDWEZASRGHEOG-UHFFFAOYSA-N
MW415.44 g/mol
LogP1.62
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 54109610) has the molecular formula C18H29N3O8 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
PubChem CID54109610
Molecular FormulaC18H29N3O8
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O8/c1-17(2,3)27-15(25)19-9-10-20(16(26)28-18(4,5)6)11-14(24)29-21-12(22)7-8-13(21)23/h7-8,22-23H,9-11H2,1-6H3,(H,19,25)
InChIKeyNGDWEZASRGHEOG-UHFFFAOYSA-N
XLogP1.62
TPSA139.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(4-tert-butylperoxy-4-methylpentan-2-yl) N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]carbamate
CID 53655851
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
Ethyl 2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 53899641

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 54109610) is (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CC(C)(C)OC(=O)NCCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The InChIKey is NGDWEZASRGHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O8/c1-17(2,3)27-15(25)19-9-10-20(16(26)28-18(4,5)6)11-14(24)29-21-12(22)7-8-13(21)23/h7-8,22-23H,9-11H2,1-6H3,(H,19,25).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 415.44 g/mol, XLogP of 1.62, 6 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) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 54109610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).