(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate

C27H47N3O8 — CID 90892327

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate
SMILESCC(C)(C)CC(C)(C)NC(=O)OCC(COC(=O)NC(C)(C)CC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C27H47N3O8/c1-24(2,3)16-26(7,8)28-22(34)36-14-18(13-21(33)38-30-19(31)11-12-20(30)32)15-37-23(35)29-27(9,10)17-25(4,5)6/h11-12,18,31-32H,13-17H2,1-10H3,(H,28,34)(H,29,35)
InChIKeyGJUXXSXURYEQRP-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.74
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate

(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate (PubChem CID 90892327) has the molecular formula C27H47N3O8 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate
PubChem CID90892327
Molecular FormulaC27H47N3O8
Molecular Weight541.69 g/mol
Exact Mass541.34
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate
SMILESCC(C)(C)CC(C)(C)NC(=O)OCC(COC(=O)NC(C)(C)CC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C27H47N3O8/c1-24(2,3)16-26(7,8)28-22(34)36-14-18(13-21(33)38-30-19(31)11-12-20(30)32)15-37-23(35)29-27(9,10)17-25(4,5)6/h11-12,18,31-32H,13-17H2,1-10H3,(H,28,34)(H,29,35)
InChIKeyGJUXXSXURYEQRP-UHFFFAOYSA-N
XLogP4.74
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate (CID 90892327) is (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate is CC(C)(C)CC(C)(C)NC(=O)OCC(COC(=O)NC(C)(C)CC(C)(C)C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate?
The InChIKey is GJUXXSXURYEQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O8/c1-24(2,3)16-26(7,8)28-22(34)36-14-18(13-21(33)38-30-19(31)11-12-20(30)32)15-37-23(35)29-27(9,10)17-25(4,5)6/h11-12,18,31-32H,13-17H2,1-10H3,(H,28,34)(H,29,35).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate has a molecular weight of 541.69 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)-3-(2,4,4-trimethylpentan-2-ylcarbamoyloxymethyl)butanoate is sourced from PubChem (CID 90892327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).