2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

C33H43N3O5Si — CID 140768479

About 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate

2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (PubChem CID 140768479) has the molecular formula C33H43N3O5Si and a molecular weight of 589.81 g/mol. Its IUPAC name is 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• PubChem CID: 140768479
• Molecular Formula: C33H43N3O5Si
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.30
• IUPAC Name: 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
• SMILES: Cc1ccc2nnn(C[C@@H]3CC[C@H](C(=O)c4ccc(OCC5CCCC5)cc4)[C@H]3C(=O)OCC[Si](C)(C)C)c(=O)c2c1
• InChI: InChI=1S/C33H43N3O5Si/c1-22-9-16-29-28(19-22)32(38)36(35-34-29)20-25-12-15-27(30(25)33(39)40-17-18-42(2,3)4)31(37)24-10-13-26(14-11-24)41-21-23-7-5-6-8-23/h9-11,13-14,16,19,23,25,27,30H,5-8,12,15,17-18,20-21H2,1-4H3/t25-,27-,30-/m0/s1
• InChIKey: YPFFIHHLKAQIEP-XXJPWZBZSA-N
• XLogP: 6.08
• TPSA: 100.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The IUPAC name of 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate (CID 140768479) is 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The canonical SMILES for 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is Cc1ccc2nnn(C[C@@H]3CC[C@H](C(=O)c4ccc(OCC5CCCC5)cc4)[C@H]3C(=O)OCC[Si](C)(C)C)c(=O)c2c1.

What is the InChIKey of 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

The InChIKey is YPFFIHHLKAQIEP-XXJPWZBZSA-N. The full InChI is InChI=1S/C33H43N3O5Si/c1-22-9-16-29-28(19-22)32(38)36(35-34-29)20-25-12-15-27(30(25)33(39)40-17-18-42(2,3)4)31(37)24-10-13-26(14-11-24)41-21-23-7-5-6-8-23/h9-11,13-14,16,19,23,25,27,30H,5-8,12,15,17-18,20-21H2,1-4H3/t25-,27-,30-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate?

2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate has a molecular weight of 589.81 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 140768479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).