methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C24H33N3O8 — CID 168561168

About methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561168) has the molecular formula C24H33N3O8 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168561168
• Molecular Formula: C24H33N3O8
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.23
• IUPAC Name: methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(Nc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N(CCO)C1
• InChI: InChI=1S/C24H33N3O8/c1-23(2,3)34-21(31)27(22(32)35-24(4,5)6)16-10-8-9-15(13-16)25-18-17(20(30)33-7)14-26(11-12-28)19(18)29/h8-10,13,25,28H,11-12,14H2,1-7H3
• InChIKey: JKUOJGBWVFSUJN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561168) is methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)C(=O)N(CCO)C1.

What is the InChIKey of methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is JKUOJGBWVFSUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O8/c1-23(2,3)34-21(31)27(22(32)35-24(4,5)6)16-10-8-9-15(13-16)25-18-17(20(30)33-7)14-26(11-12-28)19(18)29/h8-10,13,25,28H,11-12,14H2,1-7H3.

What are the key properties of methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).