tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate

C46H67N3O6SSi — CID 139889953

IUPACtert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CCc2nsc(=O)[nH]2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C46H67N3O6SSi/c1-33-23-24-35(31-34(33)2)19-14-12-18-30-53-40(41(43(51)54-45(3,4)5)55-57(9,10)46(6,7)8)42(50)49(29-27-39-47-44(52)56-48-39)28-17-11-13-20-36-25-26-37-21-15-16-22-38(37)32-36/h15-16,21-26,31-32,40-41H,11-14,17-20,27-30H2,1-10H3,(H,47,48,52)/t40-,41-/m1/s1
InChIKeyNIXQYYDGDGRLSE-GYOJGHLZSA-N
MW818.21 g/mol
LogP9.92
Rot. Bonds21

About tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate

tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate (PubChem CID 139889953) has the molecular formula C46H67N3O6SSi and a molecular weight of 818.21 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate
PubChem CID139889953
Molecular FormulaC46H67N3O6SSi
Molecular Weight818.21 g/mol
Exact Mass817.45
IUPAC Nametert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CCc2nsc(=O)[nH]2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C46H67N3O6SSi/c1-33-23-24-35(31-34(33)2)19-14-12-18-30-53-40(41(43(51)54-45(3,4)5)55-57(9,10)46(6,7)8)42(50)49(29-27-39-47-44(52)56-48-39)28-17-11-13-20-36-25-26-37-21-15-16-22-38(37)32-36/h15-16,21-26,31-32,40-41H,11-14,17-20,27-30H2,1-10H3,(H,47,48,52)/t40-,41-/m1/s1
InChIKeyNIXQYYDGDGRLSE-GYOJGHLZSA-N
XLogP9.92
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.21
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate (CID 139889953) is tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate is Cc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CCc2nsc(=O)[nH]2)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate?
The InChIKey is NIXQYYDGDGRLSE-GYOJGHLZSA-N. The full InChI is InChI=1S/C46H67N3O6SSi/c1-33-23-24-35(31-34(33)2)19-14-12-18-30-53-40(41(43(51)54-45(3,4)5)55-57(9,10)46(6,7)8)42(50)49(29-27-39-47-44(52)56-48-39)28-17-11-13-20-36-25-26-37-21-15-16-22-38(37)32-36/h15-16,21-26,31-32,40-41H,11-14,17-20,27-30H2,1-10H3,(H,47,48,52)/t40-,41-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate?
tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate has a molecular weight of 818.21 g/mol, XLogP of 9.92, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[5-naphthalen-2-ylpentyl-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)ethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 139889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).