N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide

C25H33ClN4O3Si — CID 67005989

IUPACN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C25H33ClN4O3Si/c1-16-20(14-13-19(15-27)21(16)26)28-22(17(2)33-34(6,7)25(3,4)5)24(32)30-29-23(31)18-11-9-8-10-12-18/h8-14,17,22,28H,1-7H3,(H,29,31)(H,30,32)/t17-,22-/m1/s1
InChIKeyNCQDDWBNJQEAQV-VGOFRKELSA-N
MW501.10 g/mol
LogP5.17
Rot. Bonds7

About N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide

N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide (PubChem CID 67005989) has the molecular formula C25H33ClN4O3Si and a molecular weight of 501.10 g/mol. Its IUPAC name is N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
PubChem CID67005989
Molecular FormulaC25H33ClN4O3Si
Molecular Weight501.10 g/mol
Exact Mass500.20
IUPAC NameN'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C25H33ClN4O3Si/c1-16-20(14-13-19(15-27)21(16)26)28-22(17(2)33-34(6,7)25(3,4)5)24(32)30-29-23(31)18-11-9-8-10-12-18/h8-14,17,22,28H,1-7H3,(H,29,31)(H,30,32)/t17-,22-/m1/s1
InChIKeyNCQDDWBNJQEAQV-VGOFRKELSA-N
XLogP5.17
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.10
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide
CID 67005983
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-cyano-3-(trifluoromethyl)anilino]butanoyl]-4-cyanobenzohydrazide
CID 67006212
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N-[4-[5-[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-cyano-2-methylanilino)propyl]-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 72539616
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
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
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide?
The IUPAC name of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide (CID 67005989) is N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide?
The canonical SMILES for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide is Cc1c(N[C@@H](C(=O)NNC(=O)c2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl.
What is the InChIKey of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide?
The InChIKey is NCQDDWBNJQEAQV-VGOFRKELSA-N. The full InChI is InChI=1S/C25H33ClN4O3Si/c1-16-20(14-13-19(15-27)21(16)26)28-22(17(2)33-34(6,7)25(3,4)5)24(32)30-29-23(31)18-11-9-8-10-12-18/h8-14,17,22,28H,1-7H3,(H,29,31)(H,30,32)/t17-,22-/m1/s1.
What are the key properties of N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide?
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide has a molecular weight of 501.10 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide is sourced from PubChem (CID 67005989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).