[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

C48H66N8O8 — CID 168983135

About [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 168983135) has the molecular formula C48H66N8O8 and a molecular weight of 883.10 g/mol. Its IUPAC name is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 168983135
• Molecular Formula: C48H66N8O8
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.50
• IUPAC Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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(-c3coc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C41H55N7O7.C7H11NO/c1-9-47-34-15-14-28(19-30(34)31(21-41(5,6)23-54-25-50)38(47)29-13-12-16-42-36(29)27(4)53-8)33-22-55-35(44-33)20-32(40(52)48-18-11-10-17-43-48)45-39(51)37(26(2)3)46(7)24-49;1-2-7(9)8-5-3-4-6-8/h12-16,19,22,24-27,32,37,43H,9-11,17-18,20-21,23H2,1-8H3,(H,45,51);2H,1,3-6H2
• InChIKey: RUFPTXLBLMUURE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 181.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 168983135) is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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(-c3coc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is RUFPTXLBLMUURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O7.C7H11NO/c1-9-47-34-15-14-28(19-30(34)31(21-41(5,6)23-54-25-50)38(47)29-13-12-16-42-36(29)27(4)53-8)33-22-55-35(44-33)20-32(40(52)48-18-11-10-17-43-48)45-39(51)37(26(2)3)46(7)24-49;1-2-7(9)8-5-3-4-6-8/h12-16,19,22,24-27,32,37,43H,9-11,17-18,20-21,23H2,1-8H3,(H,45,51);2H,1,3-6H2.

What are the key properties of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one?

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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 883.10 g/mol, XLogP of 5.89, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-oxazol-4-yl]-1-ethyl-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 168983135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).