[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C51H65F2N7O7 — CID 170079011

About [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170079011) has the molecular formula C51H65F2N7O7 and a molecular weight of 926.12 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170079011
• Molecular Formula: C51H65F2N7O7
• Molecular Weight: 926.12 g/mol
• Exact Mass: 925.49
• IUPAC Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)C(C(=O)N[C@@H](Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4C(F)F)c2)C(=O)N2CCCCN2)C(C)C)C1
• InChI: InChI=1S/C51H65F2N7O7/c1-10-43(62)58-24-20-37(29-58)48(64)57(8)45(31(2)3)47(63)56-41(49(65)59-23-12-11-22-55-59)26-34-15-13-16-35(25-34)36-18-19-42-39(27-36)40(28-51(6,7)30-67-33(5)61)46(60(42)50(52)53)38-17-14-21-54-44(38)32(4)66-9/h10,13-19,21,25,27,31-32,37,41,45,50,55H,1,11-12,20,22-24,26,28-30H2,2-9H3,(H,56,63)/t32-,37-,41-,45?/m0/s1
• InChIKey: RIWMWXCOMPQDEN-GGXFFTHMSA-N
• XLogP: 7.28
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.12
LogP ≤ 5	7.28
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-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170079011) is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is C=CC(=O)N1CC[C@H](C(=O)N(C)C(C(=O)N[C@@H](Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC(C)=O)c(-c3cccnc3[C@H](C)OC)n4C(F)F)c2)C(=O)N2CCCCN2)C(C)C)C1.

What is the InChIKey of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is RIWMWXCOMPQDEN-GGXFFTHMSA-N. The full InChI is InChI=1S/C51H65F2N7O7/c1-10-43(62)58-24-20-37(29-58)48(64)57(8)45(31(2)3)47(63)56-41(49(65)59-23-12-11-22-55-59)26-34-15-13-16-35(25-34)36-18-19-42-39(27-36)40(28-51(6,7)30-67-33(5)61)46(60(42)50(52)53)38-17-14-21-54-44(38)32(4)66-9/h10,13-19,21,25,27,31-32,37,41,45,50,55H,1,11-12,20,22-24,26,28-30H2,2-9H3,(H,56,63)/t32-,37-,41-,45?/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 926.12 g/mol, XLogP of 7.28, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]phenyl]-1-(difluoromethyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170079011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).