[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one

C51H69N7O7 — CID 171516812

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one (PubChem CID 171516812) has the molecular formula C51H69N7O7 and a molecular weight of 892.15 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one
• PubChem CID: 171516812
• Molecular Formula: C51H69N7O7
• Molecular Weight: 892.15 g/mol
• Exact Mass: 891.53
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC1C.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C44H58N6O6.C7H11NO/c1-9-49-38-18-17-33(24-35(38)36(25-44(5,6)26-56-28-52)41(49)34-16-13-19-45-39(34)30(4)55-8)32-15-12-14-31(22-32)23-37(43(54)50-21-11-10-20-46-50)47-42(53)40(29(2)3)48(7)27-51;1-3-7(9)8-5-4-6(8)2/h12-19,22,24,27-30,37,40,46H,9-11,20-21,23,25-26H2,1-8H3,(H,47,53);3,6H,1,4-5H2,2H3
• InChIKey: DNQAAGSXKHHVQK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.15
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-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one (CID 171516812) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC1C.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one?

The InChIKey is DNQAAGSXKHHVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O6.C7H11NO/c1-9-49-38-18-17-33(24-35(38)36(25-44(5,6)26-56-28-52)41(49)34-16-13-19-45-39(34)30(4)55-8)32-15-12-14-31(22-32)23-37(43(54)50-21-11-10-20-46-50)47-42(53)40(29(2)3)48(7)27-51;1-3-7(9)8-5-4-6(8)2/h12-19,22,24,27-30,37,40,46H,9-11,20-21,23,25-26H2,1-8H3,(H,47,53);3,6H,1,4-5H2,2H3.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 892.15 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-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 171516812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).