4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane

C63H94Cl2F2N8O7Si4 — CID 157287912

About 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane

4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane (PubChem CID 157287912) has the molecular formula C63H94Cl2F2N8O7Si4 and a molecular weight of 1296.74 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane
• PubChem CID: 157287912
• Molecular Formula: C63H94Cl2F2N8O7Si4
• Molecular Weight: 1296.74 g/mol
• Exact Mass: 1294.57
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane
• SMILES: C.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)c(F)c2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(F)c3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
• InChI: InChI=1S/C31H46ClFN4O4Si2.C31H44ClFN4O3Si2.CH4/c1-19-23(15-16-24(34-9)26(19)32)35-27(20(2)40-42(10,11)30(3,4)5)29(39)37-36-28(38)21-14-17-25(22(33)18-21)41-43(12,13)31(6,7)8;1-19-23(15-16-24(34-9)26(19)32)35-27(20(2)39-41(10,11)30(3,4)5)29-37-36-28(38-29)21-14-17-25(22(33)18-21)40-42(12,13)31(6,7)8;/h14-18,20,27,35H,1-8,10-13H3,(H,36,38)(H,37,39);14-18,20,27,35H,1-8,10-13H3;1H4/t2*20-,27+;/m00./s1
• InChIKey: BALLBMGBTNCKFT-BDGBKISWSA-N
• XLogP: 19.35
• TPSA: 166.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.74
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane (CID 157287912) is 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane is C.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)c(F)c2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(F)c3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane?

The InChIKey is BALLBMGBTNCKFT-BDGBKISWSA-N. The full InChI is InChI=1S/C31H46ClFN4O4Si2.C31H44ClFN4O3Si2.CH4/c1-19-23(15-16-24(34-9)26(19)32)35-27(20(2)40-42(10,11)30(3,4)5)29(39)37-36-28(38)21-14-17-25(22(33)18-21)41-43(12,13)31(6,7)8;1-19-23(15-16-24(34-9)26(19)32)35-27(20(2)39-41(10,11)30(3,4)5)29-37-36-28(38-29)21-14-17-25(22(33)18-21)40-42(12,13)31(6,7)8;/h14-18,20,27,35H,1-8,10-13H3,(H,36,38)(H,37,39);14-18,20,27,35H,1-8,10-13H3;1H4/t2*20-,27+;/m00./s1.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane?

4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane has a molecular weight of 1296.74 g/mol, XLogP of 19.35, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane is sourced from PubChem (CID 157287912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).