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

C19H28N2O9 — CID 91293397

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate
SMILESCN(CC(=O)On1c(O)ccc1O)C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C19H28N2O9/c1-17(2)26-11-9-25-19(16(15(11)27-17)28-18(3,4)30-19)10-20(5)8-14(24)29-21-12(22)6-7-13(21)23/h6-7,11,15-16,22-23H,8-10H2,1-5H3/t11-,15-,16+,19+/m1/s1
InChIKeyDIMBENJFSWIPRZ-GLCQIGPWSA-N
MW428.44 g/mol
LogP0.18
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate (PubChem CID 91293397) has the molecular formula C19H28N2O9 and a molecular weight of 428.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate
PubChem CID91293397
Molecular FormulaC19H28N2O9
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate
SMILESCN(CC(=O)On1c(O)ccc1O)C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C19H28N2O9/c1-17(2)26-11-9-25-19(16(15(11)27-17)28-18(3,4)30-19)10-20(5)8-14(24)29-21-12(22)6-7-13(21)23/h6-7,11,15-16,22-23H,8-10H2,1-5H3/t11-,15-,16+,19+/m1/s1
InChIKeyDIMBENJFSWIPRZ-GLCQIGPWSA-N
XLogP0.18
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate (CID 91293397) is (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate is CN(CC(=O)On1c(O)ccc1O)C[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate?
The InChIKey is DIMBENJFSWIPRZ-GLCQIGPWSA-N. The full InChI is InChI=1S/C19H28N2O9/c1-17(2)26-11-9-25-19(16(15(11)27-17)28-18(3,4)30-19)10-20(5)8-14(24)29-21-12(22)6-7-13(21)23/h6-7,11,15-16,22-23H,8-10H2,1-5H3/t11-,15-,16+,19+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate has a molecular weight of 428.44 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]amino]acetate is sourced from PubChem (CID 91293397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).