(2R,4S,5S)-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-carboxylic acid

C30H50N4O9 — CID 46220958

About (2R,4S,5S)-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-carboxylic acid

(2R,4S,5S)-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-carboxylic acid (PubChem CID 46220958) has the molecular formula C30H50N4O9 and a molecular weight of 610.75 g/mol. Its IUPAC name is (2R,4S,5S)-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-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5S)-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-carboxylic acid
• PubChem CID: 46220958
• Molecular Formula: C30H50N4O9
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.36
• IUPAC Name: (2R,4S,5S)-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-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)O)[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/C30H50N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(36)34-22(16-18-31)42-26(23(34)29(39)40)27-24(37)25(38)28(43-27)33-19-17-20(35)32-30(33)41/h17,19,22-28,37-38H,2-16,18,31H2,1H3,(H,39,40)(H,32,35,41)/t22-,23+,24+,25-,26+,27+,28-/m1/s1
• InChIKey: CPBNIGONDDWTDA-TYDZDBEGSA-N
• XLogP: 1.99
• TPSA: 197.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-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-carboxylic acid?

The IUPAC name of (2R,4S,5S)-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-carboxylic acid (CID 46220958) is (2R,4S,5S)-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-carboxylic acid.

What is the SMILES notation for (2R,4S,5S)-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-carboxylic acid?

The canonical SMILES for (2R,4S,5S)-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-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N1[C@H](C(=O)O)[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 (2R,4S,5S)-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-carboxylic acid?

The InChIKey is CPBNIGONDDWTDA-TYDZDBEGSA-N. The full InChI is InChI=1S/C30H50N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(36)34-22(16-18-31)42-26(23(34)29(39)40)27-24(37)25(38)28(43-27)33-19-17-20(35)32-30(33)41/h17,19,22-28,37-38H,2-16,18,31H2,1H3,(H,39,40)(H,32,35,41)/t22-,23+,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of (2R,4S,5S)-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-carboxylic acid?

(2R,4S,5S)-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-carboxylic acid has a molecular weight of 610.75 g/mol, XLogP of 1.99, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-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-carboxylic acid is sourced from PubChem (CID 46220958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).