[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid

C36H55FN4O7 — CID 143688942

About [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid

[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid (PubChem CID 143688942) has the molecular formula C36H55FN4O7 and a molecular weight of 674.86 g/mol. Its IUPAC name is [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid.

Molecular Properties

• Compound Name: [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid
• PubChem CID: 143688942
• Molecular Formula: C36H55FN4O7
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.41
• IUPAC Name: [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid
• SMILES: C=CCC(NC)C(=O)O.CC.CC(C)(C)NC(=O)CC(C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C=O)C1CCCCC1
• InChI: InChI=1S/C28H38FN3O5.C6H11NO2.C2H6/c1-28(2,3)30-25(34)13-22(18-8-5-4-6-9-18)26(35)32-15-21(12-20(32)17-33)37-27(36)31-14-19-10-7-11-24(29)23(19)16-31;1-3-4-5(7-2)6(8)9;1-2/h7,10-11,17-18,20-22H,4-6,8-9,12-16H2,1-3H3,(H,30,34);3,5,7H,1,4H2,2H3,(H,8,9);1-2H3
• InChIKey: SSYGMOHRKJQIAN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid?

The IUPAC name of [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid (CID 143688942) is [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid.

What is the SMILES notation for [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid?

The canonical SMILES for [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid is C=CCC(NC)C(=O)O.CC.CC(C)(C)NC(=O)CC(C(=O)N1CC(OC(=O)N2Cc3cccc(F)c3C2)CC1C=O)C1CCCCC1.

What is the InChIKey of [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid?

The InChIKey is SSYGMOHRKJQIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O5.C6H11NO2.C2H6/c1-28(2,3)30-25(34)13-22(18-8-5-4-6-9-18)26(35)32-15-21(12-20(32)17-33)37-27(36)31-14-19-10-7-11-24(29)23(19)16-31;1-3-4-5(7-2)6(8)9;1-2/h7,10-11,17-18,20-22H,4-6,8-9,12-16H2,1-3H3,(H,30,34);3,5,7H,1,4H2,2H3,(H,8,9);1-2H3.

What are the key properties of [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid?

[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid has a molecular weight of 674.86 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]-5-formylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;ethane;2-(methylamino)pent-4-enoic acid is sourced from PubChem (CID 143688942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).