(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate

C20H28N2O10 — CID 90725674

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=O)CCC(=O)On4c(O)ccc4O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H28N2O10/c1-18(2)28-11-9-27-20(17(16(11)29-18)30-19(3,4)32-20)10-21-12(23)5-8-15(26)31-22-13(24)6-7-14(22)25/h6-7,11,16-17,24-25H,5,8-10H2,1-4H3,(H,21,23)/t11-,16-,17+,20+/m1/s1
InChIKeyQIQWOMREKDIJBN-VRZRXGSGSA-N
MW456.45 g/mol
LogP0.15
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate (PubChem CID 90725674) has the molecular formula C20H28N2O10 and a molecular weight of 456.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate
PubChem CID90725674
Molecular FormulaC20H28N2O10
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=O)CCC(=O)On4c(O)ccc4O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H28N2O10/c1-18(2)28-11-9-27-20(17(16(11)29-18)30-19(3,4)32-20)10-21-12(23)5-8-15(26)31-22-13(24)6-7-14(22)25/h6-7,11,16-17,24-25H,5,8-10H2,1-4H3,(H,21,23)/t11-,16-,17+,20+/m1/s1
InChIKeyQIQWOMREKDIJBN-VRZRXGSGSA-N
XLogP0.15
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate (CID 90725674) is (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=O)CCC(=O)On4c(O)ccc4O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate?
The InChIKey is QIQWOMREKDIJBN-VRZRXGSGSA-N. The full InChI is InChI=1S/C20H28N2O10/c1-18(2)28-11-9-27-20(17(16(11)29-18)30-19(3,4)32-20)10-21-12(23)5-8-15(26)31-22-13(24)6-7-14(22)25/h6-7,11,16-17,24-25H,5,8-10H2,1-4H3,(H,21,23)/t11-,16-,17+,20+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate has a molecular weight of 456.45 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methylamino]butanoate is sourced from PubChem (CID 90725674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).