methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H33N3O8 — CID 98316187

About methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98316187) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98316187
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C28H33N3O8/c1-16-20(17(2)29-22(16)28(36)38-4)24(32)21-23(18-6-8-19(9-7-18)27(35)37-3)31(26(34)25(21)33)11-5-10-30-12-14-39-15-13-30/h6-9,23,29,32H,5,10-15H2,1-4H3/b24-21+/t23-/m0/s1
• InChIKey: MPSYLGVZAKYBHO-BUANBSPESA-N
• XLogP: 2.35
• TPSA: 138.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98316187) is methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

What is the InChIKey of methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is MPSYLGVZAKYBHO-BUANBSPESA-N. The full InChI is InChI=1S/C28H33N3O8/c1-16-20(17(2)29-22(16)28(36)38-4)24(32)21-23(18-6-8-19(9-7-18)27(35)37-3)31(26(34)25(21)33)11-5-10-30-12-14-39-15-13-30/h6-9,23,29,32H,5,10-15H2,1-4H3/b24-21+/t23-/m0/s1.

What are the key properties of methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-hydroxy-[(2S)-2-(4-methoxycarbonylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98316187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).