tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate

C46H70N2O6Si — CID 139892945

IUPACtert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)N(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C46H70N2O6Si/c1-34-25-26-36(31-35(34)2)21-16-14-20-30-52-41(42(44(51)53-45(3,4)5)54-55(11,12)46(6,7)8)43(50)48(33-40(49)47(9)10)29-19-13-15-22-37-27-28-38-23-17-18-24-39(38)32-37/h17-18,23-28,31-32,41-42H,13-16,19-22,29-30,33H2,1-12H3/t41-,42-/m1/s1
InChIKeyUNVZQUXJEODUKY-NCRNUEESSA-N
MW775.16 g/mol
LogP9.62
Rot. Bonds20

About tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate

tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate (PubChem CID 139892945) has the molecular formula C46H70N2O6Si and a molecular weight of 775.16 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate
PubChem CID139892945
Molecular FormulaC46H70N2O6Si
Molecular Weight775.16 g/mol
Exact Mass774.50
IUPAC Nametert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)N(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C46H70N2O6Si/c1-34-25-26-36(31-35(34)2)21-16-14-20-30-52-41(42(44(51)53-45(3,4)5)54-55(11,12)46(6,7)8)43(50)48(33-40(49)47(9)10)29-19-13-15-22-37-27-28-38-23-17-18-24-39(38)32-37/h17-18,23-28,31-32,41-42H,13-16,19-22,29-30,33H2,1-12H3/t41-,42-/m1/s1
InChIKeyUNVZQUXJEODUKY-NCRNUEESSA-N
XLogP9.62
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.16
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate?
The IUPAC name of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate (CID 139892945) is tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate is Cc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)N(C)C)[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-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate?
The InChIKey is UNVZQUXJEODUKY-NCRNUEESSA-N. The full InChI is InChI=1S/C46H70N2O6Si/c1-34-25-26-36(31-35(34)2)21-16-14-20-30-52-41(42(44(51)53-45(3,4)5)54-55(11,12)46(6,7)8)43(50)48(33-40(49)47(9)10)29-19-13-15-22-37-27-28-38-23-17-18-24-39(38)32-37/h17-18,23-28,31-32,41-42H,13-16,19-22,29-30,33H2,1-12H3/t41-,42-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate?
tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate has a molecular weight of 775.16 g/mol, XLogP of 9.62, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[2-(dimethylamino)-2-oxoethyl]-(5-naphthalen-2-ylpentyl)amino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoate is sourced from PubChem (CID 139892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).