bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

C22H29N3O12 — CID 90858253

IUPACbis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H29N3O12/c1-21(2,3)34-19(32)23(20(33)35-22(4,5)6)12(18(31)37-25-15(28)9-10-16(25)29)11-17(30)36-24-13(26)7-8-14(24)27/h7-10,12,26-29H,11H2,1-6H3
InChIKeyGOVYQWIRZQINKI-UHFFFAOYSA-N
MW527.48 g/mol
LogP1.65
Rot. Bonds6

About bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate

bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (PubChem CID 90858253) has the molecular formula C22H29N3O12 and a molecular weight of 527.48 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
PubChem CID90858253
Molecular FormulaC22H29N3O12
Molecular Weight527.48 g/mol
Exact Mass527.18
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H29N3O12/c1-21(2,3)34-19(32)23(20(33)35-22(4,5)6)12(18(31)37-25-15(28)9-10-16(25)29)11-17(30)36-24-13(26)7-8-14(24)27/h7-10,12,26-29H,11H2,1-6H3
InChIKeyGOVYQWIRZQINKI-UHFFFAOYSA-N
XLogP1.65
TPSA199.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxyethoxy]-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 53924939
4-[2-[3-Carboxy-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]oxycyclobutyl]oxy-3-(2,5-dihydroxypyrrol-1-yl)-4-oxobutanoic acid
CID 54193058
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91291927
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
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
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53960483
(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
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54054803
3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 54106765

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate (CID 90858253) is bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
The InChIKey is GOVYQWIRZQINKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O12/c1-21(2,3)34-19(32)23(20(33)35-22(4,5)6)12(18(31)37-25-15(28)9-10-16(25)29)11-17(30)36-24-13(26)7-8-14(24)27/h7-10,12,26-29H,11H2,1-6H3.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate has a molecular weight of 527.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate is sourced from PubChem (CID 90858253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).