[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C49H67N7O6 — CID 166144535

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166144535) has the molecular formula C49H67N7O6 and a molecular weight of 850.12 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166144535
• Molecular Formula: C49H67N7O6
• Molecular Weight: 850.12 g/mol
• Exact Mass: 849.52
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C)C4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C49H67N7O6/c1-10-55-42-19-18-36(27-39(42)40(28-49(5,6)30-62-31-57)45(55)38-17-14-21-50-43(38)33(4)61-9)35-16-13-15-34(25-35)26-41(48(60)56-23-12-11-22-51-56)52-46(58)44(32(2)3)54(8)47(59)37-20-24-53(7)29-37/h13-19,21,25,27,31-33,37,41,44,51H,10-12,20,22-24,26,28-30H2,1-9H3,(H,52,58)
• InChIKey: JSTXUKQVXVWCAC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 138.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166144535) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C)C4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is JSTXUKQVXVWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N7O6/c1-10-55-42-19-18-36(27-39(42)40(28-49(5,6)30-62-31-57)45(55)38-17-14-21-50-43(38)33(4)61-9)35-16-13-15-34(25-35)26-41(48(60)56-23-12-11-22-51-56)52-46(58)44(32(2)3)54(8)47(59)37-20-24-53(7)29-37/h13-19,21,25,27,31-33,37,41,44,51H,10-12,20,22-24,26,28-30H2,1-9H3,(H,52,58).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 850.12 g/mol, XLogP of 6.43, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166144535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).