[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C51H71N7O6 — CID 166145430

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166145430) has the molecular formula C51H71N7O6 and a molecular weight of 878.17 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-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-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166145430
• Molecular Formula: C51H71N7O6
• Molecular Weight: 878.17 g/mol
• Exact Mass: 877.55
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCC1NCCC1C(=O)N(C)C(C(=O)NC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)C(=O)N1CCCCN1)C(C)C
• InChI: InChI=1S/C51H71N7O6/c1-11-42-38(19-22-52-42)49(61)56(9)46(32(3)4)48(60)55-43(50(62)58-23-14-13-21-54-58)27-35-24-33(5)25-37(26-35)36-17-18-44-40(28-36)41(29-51(7,8)30-64-31-59)47(57(44)12-2)39-16-15-20-53-45(39)34(6)63-10/h15-18,20,24-26,28,31-32,34,38,42-43,46,52,54H,11-14,19,21-23,27,29-30H2,1-10H3,(H,55,60)
• InChIKey: YABNMDNERZPMPI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.17
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
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-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-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-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166145430) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-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-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-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-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCC1NCCC1C(=O)N(C)C(C(=O)NC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)C(=O)N1CCCCN1)C(C)C.

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

The InChIKey is YABNMDNERZPMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N7O6/c1-11-42-38(19-22-52-42)49(61)56(9)46(32(3)4)48(60)55-43(50(62)58-23-14-13-21-54-58)27-35-24-33(5)25-37(26-35)36-17-18-44-40(28-36)41(29-51(7,8)30-64-31-59)47(57(44)12-2)39-16-15-20-53-45(39)34(6)63-10/h15-18,20,24-26,28,31-32,34,38,42-43,46,52,54H,11-14,19,21-23,27,29-30H2,1-10H3,(H,55,60).

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

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 878.17 g/mol, XLogP of 7.17, 19 rotatable bonds, 3 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-[(2-ethylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166145430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).