[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C57H83N7O7 — CID 166116399

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166116399) has the molecular formula C57H83N7O7 and a molecular weight of 978.33 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)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-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166116399
• Molecular Formula: C57H83N7O7
• Molecular Weight: 978.33 g/mol
• Exact Mass: 977.64
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=C(Oc1cc(CC(NC(=O)C(C(C)C)N(C)CCC(C=O)CN(C)CC)C(=O)N2CCCCN2)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)C(C)(C)C
• InChI: InChI=1S/C57H83N7O7/c1-15-61(12)34-41(35-65)23-27-62(13)52(38(3)4)54(67)60-49(55(68)64-26-18-17-25-59-64)30-42-28-44(31-45(29-42)71-40(6)56(7,8)9)43-21-22-50-47(32-43)48(33-57(10,11)36-70-37-66)53(63(50)16-2)46-20-19-24-58-51(46)39(5)69-14/h19-22,24,28-29,31-32,35,37-39,41,49,52,59H,6,15-18,23,25-27,30,33-34,36H2,1-5,7-14H3,(H,60,67)
• InChIKey: HXXBLQWVQNAYJE-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 147.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.33
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)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-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166116399) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)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-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)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-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is C=C(Oc1cc(CC(NC(=O)C(C(C)C)N(C)CCC(C=O)CN(C)CC)C(=O)N2CCCCN2)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)C(C)(C)C.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is HXXBLQWVQNAYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H83N7O7/c1-15-61(12)34-41(35-65)23-27-62(13)52(38(3)4)54(67)60-49(55(68)64-26-18-17-25-59-64)30-42-28-44(31-45(29-42)71-40(6)56(7,8)9)43-21-22-50-47(32-43)48(33-57(10,11)36-70-37-66)53(63(50)16-2)46-20-19-24-58-51(46)39(5)69-14/h19-22,24,28-29,31-32,35,37-39,41,49,52,59H,6,15-18,23,25-27,30,33-34,36H2,1-5,7-14H3,(H,60,67).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 978.33 g/mol, XLogP of 9.05, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166116399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).