ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H27BrN4O5 — CID 98376256

About ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98376256) has the molecular formula C26H27BrN4O5 and a molecular weight of 555.43 g/mol. Its IUPAC name is ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98376256
• Molecular Formula: C26H27BrN4O5
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.12
• IUPAC Name: ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C
• InChI: InChI=1S/C26H27BrN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-7-5-8-18(27)13-17)31(25(34)24(20)33)11-6-10-30-12-9-28-14-30/h5,7-9,12-14,22,29,32H,4,6,10-11H2,1-3H3/b23-20+/t22-/m1/s1
• InChIKey: PYSDKHMVXIDNAC-IAMBOQNYSA-N
• XLogP: 4.28
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98376256) is ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C.

What is the InChIKey of ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is PYSDKHMVXIDNAC-IAMBOQNYSA-N. The full InChI is InChI=1S/C26H27BrN4O5/c1-4-36-26(35)21-15(2)19(16(3)29-21)23(32)20-22(17-7-5-8-18(27)13-17)31(25(34)24(20)33)11-6-10-30-12-9-28-14-30/h5,7-9,12-14,22,29,32H,4,6,10-11H2,1-3H3/b23-20+/t22-/m1/s1.

What are the key properties of ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 555.43 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[(2R)-2-(3-bromophenyl)-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98376256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).