[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate

C40H53N3O6S — CID 134937967

IUPAC[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)OCC[C@@H]([C@@H](OC(=O)N2CC(C)(C)OC2(C)C)Sc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1
InChIInChI=1S/C40H53N3O6S/c1-37(2)28-42(39(5,6)48-37)35(44)46-25-24-33(41(26-30-18-12-9-13-19-30)27-31-20-14-10-15-21-31)34(50-32-22-16-11-17-23-32)47-36(45)43-29-38(3,4)49-40(43,7)8/h9-23,33-34H,24-29H2,1-8H3/t33-,34-/m0/s1
InChIKeyCPZYUFICHRBQLI-HEVIKAOCSA-N
MW703.95 g/mol
LogP8.53
Rot. Bonds12

About [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate

[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134937967) has the molecular formula C40H53N3O6S and a molecular weight of 703.95 g/mol. Its IUPAC name is [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134937967
Molecular FormulaC40H53N3O6S
Molecular Weight703.95 g/mol
Exact Mass703.37
IUPAC Name[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)OCC[C@@H]([C@@H](OC(=O)N2CC(C)(C)OC2(C)C)Sc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1
InChIInChI=1S/C40H53N3O6S/c1-37(2)28-42(39(5,6)48-37)35(44)46-25-24-33(41(26-30-18-12-9-13-19-30)27-31-20-14-10-15-21-31)34(50-32-22-16-11-17-23-32)47-36(45)43-29-38(3,4)49-40(43,7)8/h9-23,33-34H,24-29H2,1-8H3/t33-,34-/m0/s1
InChIKeyCPZYUFICHRBQLI-HEVIKAOCSA-N
XLogP8.53
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.95
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134879073
[(3S)-3-(dibenzylamino)-5-oxo-4-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyheptyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134924728
[(2S,3R)-3-(dibenzylamino)-1-methoxy-1-oxopentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101080526
[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945800
[(2S,5S)-2-(dibenzylamino)-5-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134973276
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821249
N-benzyl-4-chloro-N-[1-(2,2,3,3-tetramethylcyclopropyl)ethyl]benzamide
CID 4566053
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 134937967) is [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)CN(C(=O)OCC[C@@H]([C@@H](OC(=O)N2CC(C)(C)OC2(C)C)Sc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1.
What is the InChIKey of [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CPZYUFICHRBQLI-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H53N3O6S/c1-37(2)28-42(39(5,6)48-37)35(44)46-25-24-33(41(26-30-18-12-9-13-19-30)27-31-20-14-10-15-21-31)34(50-32-22-16-11-17-23-32)47-36(45)43-29-38(3,4)49-40(43,7)8/h9-23,33-34H,24-29H2,1-8H3/t33-,34-/m0/s1.
What are the key properties of [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 703.95 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134937967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).