(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C46H66F3N5O19 — CID 163453795

About (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 163453795) has the molecular formula C46H66F3N5O19 and a molecular weight of 1050.04 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 163453795
• Molecular Formula: C46H66F3N5O19
• Molecular Weight: 1050.04 g/mol
• Exact Mass: 1049.43
• IUPAC Name: (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CC(=O)NC1CC(CO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C46H66F3N5O19/c1-18-35(59)39(63)40(64)46(68-18)73-41-26(50-19(2)57)9-22(17-67-45-38(62)34(36(60)30(15-55)72-45)54-14-27(52-53-54)23-12-24(47)32(49)25(48)13-23)11-28(41)70-44-33(51-20(3)58)42(37(61)31(16-56)71-44)69-29(43(65)66)10-21-7-5-4-6-8-21/h12-14,18,21-22,26,28-31,33-42,44-46,55-56,59-64H,4-11,15-17H2,1-3H3,(H,50,57)(H,51,58)(H,65,66)/t18?,22?,26?,28-,29+,30?,31?,33?,34?,35-,36-,37+,38?,39?,40?,41?,42?,44-,45+,46+/m1/s1
• InChIKey: BISYWTVBUBWTDW-JLZBDXAUSA-N
• XLogP: -1.74
• TPSA: 352.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.04
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 163453795) is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC(=O)NC1CC(CO[C@H]2OC(CO)[C@@H](O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)C1O[C@@H]1OC(C)[C@@H](O)C(O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is BISYWTVBUBWTDW-JLZBDXAUSA-N. The full InChI is InChI=1S/C46H66F3N5O19/c1-18-35(59)39(63)40(64)46(68-18)73-41-26(50-19(2)57)9-22(17-67-45-38(62)34(36(60)30(15-55)72-45)54-14-27(52-53-54)23-12-24(47)32(49)25(48)13-23)11-28(41)70-44-33(51-20(3)58)42(37(61)31(16-56)71-44)69-29(43(65)66)10-21-7-5-4-6-8-21/h12-14,18,21-22,26,28-31,33-42,44-46,55-56,59-64H,4-11,15-17H2,1-3H3,(H,50,57)(H,51,58)(H,65,66)/t18?,22?,26?,28-,29+,30?,31?,33?,34?,35-,36-,37+,38?,39?,40?,41?,42?,44-,45+,46+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1050.04 g/mol, XLogP of -1.74, 18 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R)-3-acetamido-5-[[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]oxymethyl]-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 163453795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).