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

C26H43N3O8 — CID 54075771

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)N(CCC1CCCCC1)CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O8/c1-25(2,3)35-23(33)27(15-14-19-10-8-7-9-11-19)16-17-28(24(34)36-26(4,5)6)18-22(32)37-29-20(30)12-13-21(29)31/h12-13,19,30-31H,7-11,14-18H2,1-6H3
InChIKeyMJOGBUIHASJYEO-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.30
Rot. Bonds9

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

(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 54075771) has the molecular formula C26H43N3O8 and a molecular weight of 525.64 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID54075771
Molecular FormulaC26H43N3O8
Molecular Weight525.64 g/mol
Exact Mass525.31
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)N(CCC1CCCCC1)CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O8/c1-25(2,3)35-23(33)27(15-14-19-10-8-7-9-11-19)16-17-28(24(34)36-26(4,5)6)18-22(32)37-29-20(30)12-13-21(29)31/h12-13,19,30-31H,7-11,14-18H2,1-6H3
InChIKeyMJOGBUIHASJYEO-UHFFFAOYSA-N
XLogP4.30
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

(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) 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) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54054803
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610
Tert-butyl 4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]piperidine-1-carboxylate
CID 54114629
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 54175676
(2,5-Dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,2-dicarboxylate
CID 54282156
2-[3-(2,5-Dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54343922
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) piperidine-1,4-dicarboxylate
CID 54379515
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54563120
Tert-butyl 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 90794773

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 54075771) is (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CC(C)(C)OC(=O)N(CCC1CCCCC1)CCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is MJOGBUIHASJYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O8/c1-25(2,3)35-23(33)27(15-14-19-10-8-7-9-11-19)16-17-28(24(34)36-26(4,5)6)18-22(32)37-29-20(30)12-13-21(29)31/h12-13,19,30-31H,7-11,14-18H2,1-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 525.64 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 54075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).