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

C28H49N3O8 — CID 90691938

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate
SMILESCCC(C)(C)CC(C)(C)NC(=O)OCC(COC(=O)NC(C)(C)CC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H49N3O8/c1-11-26(5,6)18-28(9,10)30-24(36)38-16-19(14-22(34)39-31-20(32)12-13-21(31)33)15-37-23(35)29-27(7,8)17-25(2,3)4/h12-13,19,32-33H,11,14-18H2,1-10H3,(H,29,35)(H,30,36)
InChIKeyLXNOUDZYYBWGGF-UHFFFAOYSA-N
MW555.71 g/mol
LogP5.13
Rot. Bonds13

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

(2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate (PubChem CID 90691938) has the molecular formula C28H49N3O8 and a molecular weight of 555.71 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate
PubChem CID90691938
Molecular FormulaC28H49N3O8
Molecular Weight555.71 g/mol
Exact Mass555.35
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate
SMILESCCC(C)(C)CC(C)(C)NC(=O)OCC(COC(=O)NC(C)(C)CC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H49N3O8/c1-11-26(5,6)18-28(9,10)30-24(36)38-16-19(14-22(34)39-31-20(32)12-13-21(31)33)15-37-23(35)29-27(7,8)17-25(2,3)4/h12-13,19,32-33H,11,14-18H2,1-10H3,(H,29,35)(H,30,36)
InChIKeyLXNOUDZYYBWGGF-UHFFFAOYSA-N
XLogP5.13
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate (CID 90691938) is (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate is CCC(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) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate?
The InChIKey is LXNOUDZYYBWGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N3O8/c1-11-26(5,6)18-28(9,10)30-24(36)38-16-19(14-22(34)39-31-20(32)12-13-21(31)33)15-37-23(35)29-27(7,8)17-25(2,3)4/h12-13,19,32-33H,11,14-18H2,1-10H3,(H,29,35)(H,30,36).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate has a molecular weight of 555.71 g/mol, XLogP of 5.13, 13 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) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate is sourced from PubChem (CID 90691938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).