[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C48H65N7O8 — CID 166145469

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166145469) has the molecular formula C48H65N7O8 and a molecular weight of 868.09 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166145469
• Molecular Formula: C48H65N7O8
• Molecular Weight: 868.09 g/mol
• Exact Mass: 867.49
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-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)OC4CN(C)C4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C48H65N7O8/c1-10-54-41-16-15-33(24-38(41)39(25-48(5,6)28-62-29-56)44(54)37-14-13-17-49-42(37)31(4)61-9)34-20-32(21-35(57)23-34)22-40(46(59)55-19-12-11-18-50-55)51-45(58)43(30(2)3)53(8)47(60)63-36-26-52(7)27-36/h13-17,20-21,23-24,29-31,36,40,43,50,57H,10-12,18-19,22,25-28H2,1-9H3,(H,51,58)
• InChIKey: VMSINDVYXFJDSY-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.09
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166145469) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-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)OC4CN(C)C4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is VMSINDVYXFJDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N7O8/c1-10-54-41-16-15-33(24-38(41)39(25-48(5,6)28-62-29-56)44(54)37-14-13-17-49-42(37)31(4)61-9)34-20-32(21-35(57)23-34)22-40(46(59)55-19-12-11-18-50-55)51-45(58)43(30(2)3)53(8)47(60)63-36-26-52(7)27-36/h13-17,20-21,23-24,29-31,36,40,43,50,57H,10-12,18-19,22,25-28H2,1-9H3,(H,51,58).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 868.09 g/mol, XLogP of 6.11, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(1-methylazetidin-3-yl)oxycarbonylamino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166145469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).