2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate

C50H74N2O9SSi2 — CID 140509857

About 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate

2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate (PubChem CID 140509857) has the molecular formula C50H74N2O9SSi2 and a molecular weight of 935.39 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate
• PubChem CID: 140509857
• Molecular Formula: C50H74N2O9SSi2
• Molecular Weight: 935.39 g/mol
• Exact Mass: 934.47
• IUPAC Name: 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate
• SMILES: COCOc1cc(C)c(/N=C/N)c(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C50H74N2O9SSi2/c1-34(36(3)61-64(13,14)49(4,5)6)25-26-39(58-47(53)37-21-17-15-18-22-37)46-40(59-50(7,8)60-46)27-28-42(62-38-23-19-16-20-24-38)44-43(48(54)56-29-30-63(10,11)12)41(57-33-55-9)31-35(2)45(44)52-32-51/h15-26,31-32,34,36,39-40,42,46H,27-30,33H2,1-14H3,(H2,51,52)/b26-25-/t34-,36-,39?,40+,42?,46-/m1/s1
• InChIKey: CTXAORQIXWXSNM-GVKQTQMUSA-N
• XLogP: 12.05
• TPSA: 137.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.39
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate?

The IUPAC name of 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate (CID 140509857) is 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate?

The canonical SMILES for 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate is COCOc1cc(C)c(/N=C/N)c(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate?

The InChIKey is CTXAORQIXWXSNM-GVKQTQMUSA-N. The full InChI is InChI=1S/C50H74N2O9SSi2/c1-34(36(3)61-64(13,14)49(4,5)6)25-26-39(58-47(53)37-21-17-15-18-22-37)46-40(59-50(7,8)60-46)27-28-42(62-38-23-19-16-20-24-38)44-43(48(54)56-29-30-63(10,11)12)41(57-33-55-9)31-35(2)45(44)52-32-51/h15-26,31-32,34,36,39-40,42,46H,27-30,33H2,1-14H3,(H2,51,52)/b26-25-/t34-,36-,39?,40+,42?,46-/m1/s1.

What are the key properties of 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate?

2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate has a molecular weight of 935.39 g/mol, XLogP of 12.05, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 3-(aminomethylideneamino)-2-[3-[(4S,5S)-5-[(Z,4R,5R)-1-benzoyloxy-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-6-(methoxymethoxy)-4-methylbenzoate is sourced from PubChem (CID 140509857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).