[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C53H71N7O6 — CID 166115176

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 166115176) has the molecular formula C53H71N7O6 and a molecular weight of 902.19 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 166115176
• Molecular Formula: C53H71N7O6
• Molecular Weight: 902.19 g/mol
• Exact Mass: 901.55
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: C=CC(=O)N(CC)CC1=NC(C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)CC1
• InChI: InChI=1S/C53H71N7O6/c1-11-47(62)58(12-2)32-40-22-23-44(56-40)48(34(4)5)51(63)57-45(52(64)60-27-15-14-26-55-60)29-37-18-16-19-38(28-37)39-21-24-46-42(30-39)43(31-53(8,9)33-66-36(7)61)50(59(46)13-3)41-20-17-25-54-49(41)35(6)65-10/h11,16-21,24-25,28,30,34-35,44-45,48,55H,1,12-15,22-23,26-27,29,31-33H2,2-10H3,(H,57,63)
• InChIKey: CJJUAFHJRSDQIK-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 147.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.19
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 166115176) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is C=CC(=O)N(CC)CC1=NC(C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCCCN2)C(C)C)CC1.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is CJJUAFHJRSDQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H71N7O6/c1-11-47(62)58(12-2)32-40-22-23-44(56-40)48(34(4)5)51(63)57-45(52(64)60-27-15-14-26-55-60)29-37-18-16-19-38(28-37)39-21-24-46-42(30-39)43(31-53(8,9)33-66-36(7)61)50(59(46)13-3)41-20-17-25-54-49(41)35(6)65-10/h11,16-21,24-25,28,30,34-35,44-45,48,55H,1,12-15,22-23,26-27,29,31-33H2,2-10H3,(H,57,63).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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 902.19 g/mol, XLogP of 8.29, 20 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-[5-[[ethyl(prop-2-enoyl)amino]methyl]-3,4-dihydro-2H-pyrrol-2-yl]-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 166115176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).