tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide

C58H83Cl3N6O8Si3 — CID 123240104

IUPACtert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
SMILESCC(C)(C)[Si](C)(C)Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C32H48ClN3O4Si2.C20H20ClN3O4.C6H15ClSi/c1-21-23(17-18-27(34-9)28(21)33)20-26(22(2)39-41(10,11)31(3,4)5)30(38)36-35-29(37)24-15-14-16-25(19-24)40-42(12,13)32(6,7)8;1-11-13(7-8-17(22-3)18(11)21)10-16(12(2)25)20(28)24-23-19(27)14-5-4-6-15(26)9-14;1-6(2,3)8(4,5)7/h14-19,22,26H,20H2,1-8,10-13H3,(H,35,37)(H,36,38);4-9,12,16,25-26H,10H2,1-2H3,(H,23,27)(H,24,28);1-5H3/t22-,26+;12-,16+;/m00./s1
InChIKeyYCCIANNPPFZBAO-ZLRDMERNSA-N
MW1182.95 g/mol
LogP14.75
Rot. Bonds14

About tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide

tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide (PubChem CID 123240104) has the molecular formula C58H83Cl3N6O8Si3 and a molecular weight of 1182.95 g/mol. Its IUPAC name is tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide.

Molecular Properties

Compound Nametert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
PubChem CID123240104
Molecular FormulaC58H83Cl3N6O8Si3
Molecular Weight1182.95 g/mol
Exact Mass1180.46
IUPAC Nametert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide
SMILESCC(C)(C)[Si](C)(C)Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C32H48ClN3O4Si2.C20H20ClN3O4.C6H15ClSi/c1-21-23(17-18-27(34-9)28(21)33)20-26(22(2)39-41(10,11)31(3,4)5)30(38)36-35-29(37)24-15-14-16-25(19-24)40-42(12,13)32(6,7)8;1-11-13(7-8-17(22-3)18(11)21)10-16(12(2)25)20(28)24-23-19(27)14-5-4-6-15(26)9-14;1-6(2,3)8(4,5)7/h14-19,22,26H,20H2,1-8,10-13H3,(H,35,37)(H,36,38);4-9,12,16,25-26H,10H2,1-2H3,(H,23,27)(H,24,28);1-5H3/t22-,26+;12-,16+;/m00./s1
InChIKeyYCCIANNPPFZBAO-ZLRDMERNSA-N
XLogP14.75
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.95
LogP ≤ 514.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide?
The IUPAC name of tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide (CID 123240104) is tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide.
What is the SMILES notation for tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide?
The canonical SMILES for tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide is CC(C)(C)[Si](C)(C)Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O)c2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(O[Si](C)(C)C(C)(C)C)c2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.
What is the InChIKey of tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide?
The InChIKey is YCCIANNPPFZBAO-ZLRDMERNSA-N. The full InChI is InChI=1S/C32H48ClN3O4Si2.C20H20ClN3O4.C6H15ClSi/c1-21-23(17-18-27(34-9)28(21)33)20-26(22(2)39-41(10,11)31(3,4)5)30(38)36-35-29(37)24-15-14-16-25(19-24)40-42(12,13)32(6,7)8;1-11-13(7-8-17(22-3)18(11)21)10-16(12(2)25)20(28)24-23-19(27)14-5-4-6-15(26)9-14;1-6(2,3)8(4,5)7/h14-19,22,26H,20H2,1-8,10-13H3,(H,35,37)(H,36,38);4-9,12,16,25-26H,10H2,1-2H3,(H,23,27)(H,24,28);1-5H3/t22-,26+;12-,16+;/m00./s1.
What are the key properties of tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide?
tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide has a molecular weight of 1182.95 g/mol, XLogP of 14.75, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-chloro-dimethylsilane;3-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoyl]benzohydrazide;N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-hydroxybenzohydrazide is sourced from PubChem (CID 123240104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).