tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate

C34H58N4O9 — CID 102313451

About tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate

tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate (PubChem CID 102313451) has the molecular formula C34H58N4O9 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate
• PubChem CID: 102313451
• Molecular Formula: C34H58N4O9
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.42
• IUPAC Name: tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate
• SMILES: CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN
• InChI: InChI=1S/C34H58N4O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(40)38-25(19-21-35)45-29(26(38)32(43)47-34(2,3)4)30-27(41)28(42)31(46-30)37-22-20-23(39)36-33(37)44/h20,22,25-31,41-42H,5-19,21,35H2,1-4H3,(H,36,39,44)/t25-,26+,27+,28-,29-,30+,31-/m1/s1
• InChIKey: RSKGZYVLDJCPET-HGHIOERXSA-N
• XLogP: 3.25
• TPSA: 186.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The IUPAC name of tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate (CID 102313451) is tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)OC(C)(C)C)[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H]1CCN.

What is the InChIKey of tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

The InChIKey is RSKGZYVLDJCPET-HGHIOERXSA-N. The full InChI is InChI=1S/C34H58N4O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(40)38-25(19-21-35)45-29(26(38)32(43)47-34(2,3)4)30-27(41)28(42)31(46-30)37-22-20-23(39)36-33(37)44/h20,22,25-31,41-42H,5-19,21,35H2,1-4H3,(H,36,39,44)/t25-,26+,27+,28-,29-,30+,31-/m1/s1.

What are the key properties of tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate?

tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate has a molecular weight of 666.86 g/mol, XLogP of 3.25, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S,5R)-2-(2-aminoethyl)-5-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hexadecanoyl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 102313451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).