[3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one

C50H66N8O7S — CID 166144714

About [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one

[3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one (PubChem CID 166144714) has the molecular formula C50H66N8O7S and a molecular weight of 923.19 g/mol. Its IUPAC name is [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one.

Molecular Properties

• Compound Name: [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one
• PubChem CID: 166144714
• Molecular Formula: C50H66N8O7S
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.48
• IUPAC Name: [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC1.COC(C)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(C4CCCC4)N(C)C=O)C(=O)N4CCCCN4)n3)ccc2n1C
• InChI: InChI=1S/C42H55N7O6S.C8H11NO/c1-27(54-6)37-30(14-11-17-43-37)39-32(22-42(2,3)24-55-26-51)31-20-29(15-16-35(31)48(39)5)34-23-56-36(45-34)21-33(41(53)49-19-10-9-18-44-49)46-40(52)38(47(4)25-50)28-12-7-8-13-28;1-2-5-8(10)9-6-3-4-7-9/h11,14-17,20,23,25-28,33,38,44H,7-10,12-13,18-19,21-22,24H2,1-6H3,(H,46,52);3-4,6-7H2,1H3
• InChIKey: PELZOJHHZCZKEM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one?

The IUPAC name of [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one (CID 166144714) is [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one.

What is the SMILES notation for [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one?

The canonical SMILES for [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one is CC#CC(=O)N1CCCC1.COC(C)c1ncccc1-c1c(CC(C)(C)COC=O)c2cc(-c3csc(CC(NC(=O)C(C4CCCC4)N(C)C=O)C(=O)N4CCCCN4)n3)ccc2n1C.

What is the InChIKey of [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one?

The InChIKey is PELZOJHHZCZKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N7O6S.C8H11NO/c1-27(54-6)37-30(14-11-17-43-37)39-32(22-42(2,3)24-55-26-51)31-20-29(15-16-35(31)48(39)5)34-23-56-36(45-34)21-33(41(53)49-19-10-9-18-44-49)46-40(52)38(47(4)25-50)28-12-7-8-13-28;1-2-5-8(10)9-6-3-4-7-9/h11,14-17,20,23,25-28,33,38,44H,7-10,12-13,18-19,21-22,24H2,1-6H3,(H,46,52);3-4,6-7H2,1H3.

What are the key properties of [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one?

[3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one has a molecular weight of 923.19 g/mol, XLogP of 6.25, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[2-[[2-cyclopentyl-2-[formyl(methyl)amino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylbut-2-yn-1-one is sourced from PubChem (CID 166144714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).