[3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

C51H68N6O8 — CID 166145537

About [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

[3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 166145537) has the molecular formula C51H68N6O8 and a molecular weight of 893.14 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 166145537
• Molecular Formula: C51H68N6O8
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.51
• IUPAC Name: [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCO4)c3)ccc21
• InChI: InChI=1S/C44H57N5O7.C7H11NO/c1-9-48-38-18-17-33(24-35(38)36(25-44(5,6)26-55-28-51)41(48)34-16-13-19-45-39(34)30(4)54-8)32-15-12-14-31(22-32)23-37(43(53)49-20-10-11-21-56-49)46-42(52)40(29(2)3)47(7)27-50;1-2-7(9)8-5-3-4-6-8/h12-19,22,24,27-30,37,40H,9-11,20-21,23,25-26H2,1-8H3,(H,46,52);2H,1,3-6H2
• InChIKey: UKYHCCIXTDSPOJ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 152.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 166145537) is [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCO4)c3)ccc21.

What is the InChIKey of [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is UKYHCCIXTDSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O7.C7H11NO/c1-9-48-38-18-17-33(24-35(38)36(25-44(5,6)26-55-28-51)41(48)34-16-13-19-45-39(34)30(4)54-8)32-15-12-14-31(22-32)23-37(43(53)49-20-10-11-21-56-49)46-42(52)40(29(2)3)47(7)27-50;1-2-7(9)8-5-3-4-6-8/h12-19,22,24,27-30,37,40H,9-11,20-21,23,25-26H2,1-8H3,(H,46,52);2H,1,3-6H2.

What are the key properties of [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

[3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 893.14 g/mol, XLogP of 7.33, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 166145537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).