N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C41H61FN6O13 — CID 164983160

About N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 164983160) has the molecular formula C41H61FN6O13 and a molecular weight of 864.97 g/mol. Its IUPAC name is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 164983160
• Molecular Formula: C41H61FN6O13
• Molecular Weight: 864.97 g/mol
• Exact Mass: 864.43
• IUPAC Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)CCCNC)CC(n3cc(-c4cccc(F)c4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)N1CCC1
• InChI: InChI=1S/C41H61FN6O13/c1-5-9-29(39(56)47-14-8-15-47)58-38-32(44-22(3)50)40(60-31(20-49)34(38)53)59-30-18-24(28(51)12-7-13-43-4)17-27(37(30)61-41-36(55)35(54)33(52)21(2)57-41)48-19-26(45-46-48)23-10-6-11-25(42)16-23/h6,10-11,16,19,21,24,27,29-38,40-41,43,49,52-55H,5,7-9,12-15,17-18,20H2,1-4H3,(H,44,50)/t21?,24?,27?,29-,30+,31-,32?,33+,34-,35-,36?,37+,38?,40+,41-/m0/s1
• InChIKey: MFZWSPMVMQPVAE-NOLZOHTRSA-N
• XLogP: -0.43
• TPSA: 256.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.97
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 164983160) is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCC[C@H](OC1C(NC(C)=O)[C@H](O[C@@H]2CC(C(=O)CCCNC)CC(n3cc(-c4cccc(F)c4)nn3)[C@H]2O[C@@H]2OC(C)[C@@H](O)[C@H](O)C2O)O[C@@H](CO)[C@@H]1O)C(=O)N1CCC1.

What is the InChIKey of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is MFZWSPMVMQPVAE-NOLZOHTRSA-N. The full InChI is InChI=1S/C41H61FN6O13/c1-5-9-29(39(56)47-14-8-15-47)58-38-32(44-22(3)50)40(60-31(20-49)34(38)53)59-30-18-24(28(51)12-7-13-43-4)17-27(37(30)61-41-36(55)35(54)33(52)21(2)57-41)48-19-26(45-46-48)23-10-6-11-25(42)16-23/h6,10-11,16,19,21,24,27,29-38,40-41,43,49,52-55H,5,7-9,12-15,17-18,20H2,1-4H3,(H,44,50)/t21?,24?,27?,29-,30+,31-,32?,33+,34-,35-,36?,37+,38?,40+,41-/m0/s1.

What are the key properties of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 864.97 g/mol, XLogP of -0.43, 18 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-1-oxopentan-2-yl]oxy-2-[(1R,2R)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-[4-(methylamino)butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 164983160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).