(E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid

C33H34ClN7O5 — CID 118728146

About (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid (PubChem CID 118728146) has the molecular formula C33H34ClN7O5 and a molecular weight of 644.13 g/mol. Its IUPAC name is (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid
• PubChem CID: 118728146
• Molecular Formula: C33H34ClN7O5
• Molecular Weight: 644.13 g/mol
• Exact Mass: 643.23
• IUPAC Name: (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid
• SMILES: CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1/C=C/C(=O)O
• InChI: InChI=1S/C33H34ClN7O5/c1-3-46-30-21(10-12-25(42)43)16-37-32(38-30)39-31(45)33(13-6-14-33)40-29(44)20-9-11-23-24(15-20)41(2)27(26(23)19-7-4-5-8-19)28-35-17-22(34)18-36-28/h9-12,15-19H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,37,38,39,45)/b12-10+
• InChIKey: YTVUGYJKQSIHCA-ZRDIBKRKSA-N
• XLogP: 5.52
• TPSA: 161.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.13
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid (CID 118728146) is (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid is CCOc1nc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ncc1/C=C/C(=O)O.

What is the InChIKey of (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid?

The InChIKey is YTVUGYJKQSIHCA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C33H34ClN7O5/c1-3-46-30-21(10-12-25(42)43)16-37-32(38-30)39-31(45)33(13-6-14-33)40-29(44)20-9-11-23-24(15-20)41(2)27(26(23)19-7-4-5-8-19)28-35-17-22(34)18-36-28/h9-12,15-19H,3-8,13-14H2,1-2H3,(H,40,44)(H,42,43)(H,37,38,39,45)/b12-10+.

What are the key properties of (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid?

(E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 644.13 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[1-[[2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-4-ethoxypyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118728146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).