tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H66N8O8S2Si — CID 20805636

About tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 20805636) has the molecular formula C42H66N8O8S2Si and a molecular weight of 903.26 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 20805636
• Molecular Formula: C42H66N8O8S2Si
• Molecular Weight: 903.26 g/mol
• Exact Mass: 902.42
• IUPAC Name: tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1ncn(COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C42H66N8O8S2Si/c1-11-16-29(45-36(53)30-23-42(59-20-15-21-60-42)25-50(30)38(55)34(40(2,3)4)47-39(56)58-41(5,6)7)33(52)37(54)43-24-31(51)46-32(28-17-13-12-14-18-28)35-44-26-49(48-35)27-57-19-22-61(8,9)10/h12-14,17-18,26,29-30,32,34H,11,15-16,19-25,27H2,1-10H3,(H,43,54)(H,45,53)(H,46,51)(H,47,56)
• InChIKey: OYQRBWHKAHPOMM-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 202.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.26
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 20805636) is tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)C1CC2(CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(c1ccccc1)c1ncn(COCC[Si](C)(C)C)n1.

What is the InChIKey of tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OYQRBWHKAHPOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N8O8S2Si/c1-11-16-29(45-36(53)30-23-42(59-20-15-21-60-42)25-50(30)38(55)34(40(2,3)4)47-39(56)58-41(5,6)7)33(52)37(54)43-24-31(51)46-32(28-17-13-12-14-18-28)35-44-26-49(48-35)27-57-19-22-61(8,9)10/h12-14,17-18,26,29-30,32,34H,11,15-16,19-25,27H2,1-10H3,(H,43,54)(H,45,53)(H,46,51)(H,47,56).

What are the key properties of tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 903.26 g/mol, XLogP of 4.87, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[[1,2-dioxo-1-[[2-oxo-2-[[phenyl-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]methyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 20805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).