(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid

C33H46F3N5O14 — CID 46887156

About (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid

(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 46887156) has the molecular formula C33H46F3N5O14 and a molecular weight of 793.75 g/mol. Its IUPAC name is (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 46887156
• Molecular Formula: C33H46F3N5O14
• Molecular Weight: 793.75 g/mol
• Exact Mass: 793.30
• IUPAC Name: (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H45N5O12.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)33-30(44)35-20(28(42)43)25(48-29-24(41)21(38)18(15-32)46-29)26-22(39)23(40)27(47-26)36-14-13-19(37)34-31(36)45;3-2(4,5)1(6)7/h9-14,18,20-27,29,38-41H,2-8,15,32H2,1H3,(H,42,43)(H2,33,35,44)(H,34,37,45);(H,6,7)/t18-,20+,21-,22+,23-,24-,25+,26-,27-,29+;/m1./s1
• InChIKey: GAWLVTVVNULHNG-DGQVRRLWSA-N
• XLogP: -0.24
• TPSA: 305.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.75
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 46887156) is (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCCc1ccc(NC(=O)N[C@H](C(=O)O)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GAWLVTVVNULHNG-DGQVRRLWSA-N. The full InChI is InChI=1S/C31H45N5O12.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)33-30(44)35-20(28(42)43)25(48-29-24(41)21(38)18(15-32)46-29)26-22(39)23(40)27(47-26)36-14-13-19(37)34-31(36)45;3-2(4,5)1(6)7/h9-14,18,20-27,29,38-41H,2-8,15,32H2,1H3,(H,42,43)(H2,33,35,44)(H,34,37,45);(H,6,7)/t18-,20+,21-,22+,23-,24-,25+,26-,27-,29+;/m1./s1.

What are the key properties of (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid?

(2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 793.75 g/mol, XLogP of -0.24, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[(4-octylphenyl)carbamoylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46887156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).