2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H28N2O5 — CID 8508650

IUPAC2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H28N2O5/c1-7-13(8-2)20-14(21)9-24-18(23)16-11(5)15(12(6)19-16)17(22)25-10(3)4/h10,13,19H,7-9H2,1-6H3,(H,20,21)
InChIKeyQGEUYUIMOFJJSU-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.66
Rot. Bonds8

About 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8508650) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8508650
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCC(CC)NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H28N2O5/c1-7-13(8-2)20-14(21)9-24-18(23)16-11(5)15(12(6)19-16)17(22)25-10(3)4/h10,13,19H,7-9H2,1-6H3,(H,20,21)
InChIKeyQGEUYUIMOFJJSU-UHFFFAOYSA-N
XLogP2.66
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
2-O-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55357639
2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508659
2-O-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40688476
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3502180
2-O-[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30204417
2-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30204257
2-O-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508665
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
2-O-ethyl 4-O-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198418
[2-(methylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120212

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8508650) is 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCC(CC)NC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is QGEUYUIMOFJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-7-13(8-2)20-14(21)9-24-18(23)16-11(5)15(12(6)19-16)17(22)25-10(3)4/h10,13,19H,7-9H2,1-6H3,(H,20,21).
What are the key properties of 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8508650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).