[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C51H69N7O7 — CID 166144435

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166144435) has the molecular formula C51H69N7O7 and a molecular weight of 892.15 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 166144435
• Molecular Formula: C51H69N7O7
• Molecular Weight: 892.15 g/mol
• Exact Mass: 891.53
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C=O)C4C)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C51H69N7O7/c1-11-57-44-20-19-38(28-41(44)42(29-51(7,8)30-65-35(6)60)47(57)40-18-15-22-52-45(40)34(5)64-10)37-17-14-16-36(26-37)27-43(50(63)58-24-13-12-23-53-58)54-48(61)46(32(2)3)55(9)49(62)39-21-25-56(31-59)33(39)4/h14-20,22,26,28,31-34,39,43,46,53H,11-13,21,23-25,27,29-30H2,1-10H3,(H,54,61)
• InChIKey: BSSPOHUBXSPPSK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.15
LogP ≤ 5	6.73
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-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166144435) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

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

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C=O)C4C)C(=O)N4CCCCN4)c3)ccc21.

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

The InChIKey is BSSPOHUBXSPPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N7O7/c1-11-57-44-20-19-38(28-41(44)42(29-51(7,8)30-65-35(6)60)47(57)40-18-15-22-52-45(40)34(5)64-10)37-17-14-16-36(26-37)27-43(50(63)58-24-13-12-23-53-58)54-48(61)46(32(2)3)55(9)49(62)39-21-25-56(31-59)33(39)4/h14-20,22,26,28,31-34,39,43,46,53H,11-13,21,23-25,27,29-30H2,1-10H3,(H,54,61).

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

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 892.15 g/mol, XLogP of 6.73, 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-[[2-[(1-formyl-2-methylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 166144435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).