[3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C50H69N7O7 — CID 171517116

About [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 171517116) has the molecular formula C50H69N7O7 and a molecular weight of 880.14 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 171517116
• Molecular Formula: C50H69N7O7
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.53
• IUPAC Name: [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C)C4)C(=O)N4CCC[C@@H](C)N4)c3)ccc21
• InChI: InChI=1S/C50H69N7O7/c1-11-56-43-17-16-35(26-40(43)41(27-50(6,7)29-64-30-58)46(56)39-15-12-19-51-44(39)33(5)63-10)37-22-34(23-38(59)25-37)24-42(49(62)57-20-13-14-32(4)53-57)52-47(60)45(31(2)3)55(9)48(61)36-18-21-54(8)28-36/h12,15-17,19,22-23,25-26,30-33,36,42,45,53,59H,11,13-14,18,20-21,24,27-29H2,1-10H3,(H,52,60)/t32-,33?,36?,42?,45?/m1/s1
• InChIKey: JKEFHEZVCDADIN-INTPRGLPSA-N
• XLogP: 6.52
• TPSA: 158.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 171517116) is [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C)C4)C(=O)N4CCC[C@@H](C)N4)c3)ccc21.

What is the InChIKey of [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is JKEFHEZVCDADIN-INTPRGLPSA-N. The full InChI is InChI=1S/C50H69N7O7/c1-11-56-43-17-16-35(26-40(43)41(27-50(6,7)29-64-30-58)46(56)39-15-12-19-51-44(39)33(5)63-10)37-22-34(23-38(59)25-37)24-42(49(62)57-20-13-14-32(4)53-57)52-47(60)45(31(2)3)55(9)48(61)36-18-21-54(8)28-36/h12,15-17,19,22-23,25-26,30-33,36,42,45,53,59H,11,13-14,18,20-21,24,27-29H2,1-10H3,(H,52,60)/t32-,33?,36?,42?,45?/m1/s1.

What are the key properties of [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 880.14 g/mol, XLogP of 6.52, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-5-[3-hydroxy-5-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(1-methylpyrrolidine-3-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 171517116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).