[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

C53H69N7O7 — CID 169183255

About [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 169183255) has the molecular formula C53H69N7O7 and a molecular weight of 916.18 g/mol. Its IUPAC name is [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 169183255
• Molecular Formula: C53H69N7O7
• Molecular Weight: 916.18 g/mol
• Exact Mass: 915.53
• IUPAC Name: [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=CC(=O)N1CC(C(=O)N(C)C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCC[C@@H](C)N2)C(C)C)C2CC21
• InChI: InChI=1S/C53H69N7O7/c1-11-46(62)59-29-42(40-27-45(40)59)51(64)57(9)48(32(3)4)50(63)55-43(52(65)60-23-15-16-33(5)56-60)25-35-17-13-18-36(24-35)37-20-21-44-39(26-37)41(28-53(7,8)30-67-31-61)49(58(44)12-2)38-19-14-22-54-47(38)34(6)66-10/h11,13-14,17-22,24,26,31-34,40,42-43,45,48,56H,1,12,15-16,23,25,27-30H2,2-10H3,(H,55,63)/t33-,34?,40?,42?,43?,45?,48?/m1/s1
• InChIKey: DYKBCFYNNYKMDI-FGTVMGASSA-N
• XLogP: 6.90
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.18
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 169183255) is [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is C=CC(=O)N1CC(C(=O)N(C)C(C(=O)NC(Cc2cccc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)c2)C(=O)N2CCC[C@@H](C)N2)C(C)C)C2CC21.

What is the InChIKey of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is DYKBCFYNNYKMDI-FGTVMGASSA-N. The full InChI is InChI=1S/C53H69N7O7/c1-11-46(62)59-29-42(40-27-45(40)59)51(64)57(9)48(32(3)4)50(63)55-43(52(65)60-23-15-16-33(5)56-60)25-35-17-13-18-36(24-35)37-20-21-44-39(26-37)41(28-53(7,8)30-67-31-61)49(58(44)12-2)38-19-14-22-54-47(38)34(6)66-10/h11,13-14,17-22,24,26,31-34,40,42-43,45,48,56H,1,12,15-16,23,25,27-30H2,2-10H3,(H,55,63)/t33-,34?,40?,42?,43?,45?,48?/m1/s1.

What are the key properties of [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 916.18 g/mol, XLogP of 6.90, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 169183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).