[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C41H57N7O5S — CID 166144760

About [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166144760) has the molecular formula C41H57N7O5S and a molecular weight of 760.02 g/mol. Its IUPAC name is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166144760
• Molecular Formula: C41H57N7O5S
• Molecular Weight: 760.02 g/mol
• Exact Mass: 759.41
• IUPAC Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-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(-c3csc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C41H57N7O5S/c1-10-47-34-16-15-28(20-30(34)31(22-41(5,6)24-53-25-49)38(47)29-14-13-17-42-36(29)27(4)52-9)33-23-54-35(44-33)21-32(40(51)48-19-12-11-18-43-48)45-39(50)37(26(2)3)46(7)8/h13-17,20,23,25-27,32,37,43H,10-12,18-19,21-22,24H2,1-9H3,(H,45,50)
• InChIKey: KNMGFBBOPZSBAV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.02
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
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-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166144760) is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-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(-c3csc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is KNMGFBBOPZSBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N7O5S/c1-10-47-34-16-15-28(20-30(34)31(22-41(5,6)24-53-25-49)38(47)29-14-13-17-42-36(29)27(4)52-9)33-23-54-35(44-33)21-32(40(51)48-19-12-11-18-43-48)45-39(50)37(26(2)3)46(7)8/h13-17,20,23,25-27,32,37,43H,10-12,18-19,21-22,24H2,1-9H3,(H,45,50).

What are the key properties of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 760.02 g/mol, XLogP of 6.04, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166144760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).