benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate

C29H42N4O7SSi — CID 162468900

IUPACbenzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate
SMILESCc1cc(C(C(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C2=NS(=O)(=O)CN2C(=O)OCc2ccccc2)C(C)C)on1
InChIInChI=1S/C29H42N4O7SSi/c1-19(2)25(24-14-20(3)30-39-24)27(34)32-16-22(40-42(7,8)29(4,5)6)15-23(32)26-31-41(36,37)18-33(26)28(35)38-17-21-12-10-9-11-13-21/h9-14,19,22-23,25H,15-18H2,1-8H3/t22-,23+,25?/m1/s1
InChIKeyUVHZDNFZGCUPKP-QRKINALSSA-N
MW618.83 g/mol
LogP5.05
Rot. Bonds8

About benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate

benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate (PubChem CID 162468900) has the molecular formula C29H42N4O7SSi and a molecular weight of 618.83 g/mol. Its IUPAC name is benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate
PubChem CID162468900
Molecular FormulaC29H42N4O7SSi
Molecular Weight618.83 g/mol
Exact Mass618.25
IUPAC Namebenzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate
SMILESCc1cc(C(C(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C2=NS(=O)(=O)CN2C(=O)OCc2ccccc2)C(C)C)on1
InChIInChI=1S/C29H42N4O7SSi/c1-19(2)25(24-14-20(3)30-39-24)27(34)32-16-22(40-42(7,8)29(4,5)6)15-23(32)26-31-41(36,37)18-33(26)28(35)38-17-21-12-10-9-11-13-21/h9-14,19,22-23,25H,15-18H2,1-8H3/t22-,23+,25?/m1/s1
InChIKeyUVHZDNFZGCUPKP-QRKINALSSA-N
XLogP5.05
TPSA131.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate with MolForge

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Related Compounds

benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743870
benzyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-cyanopropyl)pyrrolidine-1-carboxylate
CID 15671515
(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 18638798
methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 135014336
benzyl (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-5-methyl-3,7-dioxoheptyl]piperidine-1-carboxylate
CID 102392839
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate?
The IUPAC name of benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate (CID 162468900) is benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate.
What is the SMILES notation for benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate?
The canonical SMILES for benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate is Cc1cc(C(C(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C2=NS(=O)(=O)CN2C(=O)OCc2ccccc2)C(C)C)on1.
What is the InChIKey of benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate?
The InChIKey is UVHZDNFZGCUPKP-QRKINALSSA-N. The full InChI is InChI=1S/C29H42N4O7SSi/c1-19(2)25(24-14-20(3)30-39-24)27(34)32-16-22(40-42(7,8)29(4,5)6)15-23(32)26-31-41(36,37)18-33(26)28(35)38-17-21-12-10-9-11-13-21/h9-14,19,22-23,25H,15-18H2,1-8H3/t22-,23+,25?/m1/s1.
What are the key properties of benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate?
benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate has a molecular weight of 618.83 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]-1,1-dioxo-5H-1,2,4-thiadiazole-4-carboxylate is sourced from PubChem (CID 162468900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).