[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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

C46H64N8O7S2 — CID 166144306

About [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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 166144306) has the molecular formula C46H64N8O7S2 and a molecular weight of 905.20 g/mol. Its IUPAC name is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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: 166144306
• Molecular Formula: C46H64N8O7S2
• Molecular Weight: 905.20 g/mol
• Exact Mass: 904.43
• IUPAC Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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(SN(C)C(=O)N4CC(COC)C4)C(C)C)C(=O)N4CCCCN4)n3)ccc21
• InChI: InChI=1S/C46H64N8O7S2/c1-10-53-38-16-15-32(20-34(38)35(22-46(5,6)27-61-28-55)41(53)33-14-13-17-47-40(33)30(4)60-9)37-26-62-39(49-37)21-36(44(57)54-19-12-11-18-48-54)50-43(56)42(29(2)3)63-51(7)45(58)52-23-31(24-52)25-59-8/h13-17,20,26,28-31,36,42,48H,10-12,18-19,21-25,27H2,1-9H3,(H,50,56)
• InChIKey: PRLZMXKFPQAFGB-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 160.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.20
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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 166144306) is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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(SN(C)C(=O)N4CC(COC)C4)C(C)C)C(=O)N4CCCCN4)n3)ccc21.

What is the InChIKey of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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 PRLZMXKFPQAFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N8O7S2/c1-10-53-38-16-15-32(20-34(38)35(22-46(5,6)27-61-28-55)41(53)33-14-13-17-47-40(33)30(4)60-9)37-26-62-39(49-37)21-36(44(57)54-19-12-11-18-48-54)50-43(56)42(29(2)3)63-51(7)45(58)52-23-31(24-52)25-59-8/h13-17,20,26,28-31,36,42,48H,10-12,18-19,21-25,27H2,1-9H3,(H,50,56).

What are the key properties of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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 905.20 g/mol, XLogP of 6.75, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-[[3-(methoxymethyl)azetidine-1-carbonyl]-methylamino]sulfanyl-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 166144306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).