N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide

C80H132N10O29 — CID 164928970

About N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 164928970) has the molecular formula C80H132N10O29 and a molecular weight of 1697.98 g/mol. Its IUPAC name is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
• PubChem CID: 164928970
• Molecular Formula: C80H132N10O29
• Molecular Weight: 1697.98 g/mol
• Exact Mass: 1696.92
• IUPAC Name: N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
• SMILES: CC1O[C@@H](O[C@@H]2C(C)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(=O)Cn2cc(COCCOCCOCCOCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)N5CCC5)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(C)[C@H]4O[C@@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)nn3)nn2)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C80H132N10O29/c1-45-15-11-21-53(71(45)118-79-69(101)67(99)63(95)47(3)110-79)114-77-61(73(65(97)57(41-91)116-77)112-55(75(103)87-23-13-24-87)35-49-17-7-5-8-18-49)81-59(93)39-89-37-51(83-85-89)43-108-33-31-106-29-27-105-28-30-107-32-34-109-44-52-38-90(86-84-52)40-60(94)82-62-74(113-56(76(104)88-25-14-26-88)36-50-19-9-6-10-20-50)66(98)58(42-92)117-78(62)115-54-22-12-16-46(2)72(54)119-80-70(102)68(100)64(96)48(4)111-80/h37-38,45-50,53-58,61-74,77-80,91-92,95-102H,5-36,39-44H2,1-4H3,(H,81,93)(H,82,94)/t45?,46?,47?,48?,53-,54-,55+,56+,57+,58+,61?,62?,63-,64-,65+,66+,67?,68?,69+,70+,71-,72-,73?,74?,77-,78-,79+,80+/m1/s1
• InChIKey: IHADYJQHIVMMSR-MXTVEKSSSA-N
• XLogP: -1.47
• TPSA: 500.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 42
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.98
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

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)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?

The IUPAC name of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 164928970) is N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide.

What is the SMILES notation for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?

The canonical SMILES for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is CC1O[C@@H](O[C@@H]2C(C)CCC[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)N3CCC3)C2NC(=O)Cn2cc(COCCOCCOCCOCCOCc3cn(CC(=O)NC4C(O[C@@H](CC5CCCCC5)C(=O)N5CCC5)[C@@H](O)[C@H](CO)O[C@H]4O[C@@H]4CCCC(C)[C@H]4O[C@@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)nn3)nn2)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?

The InChIKey is IHADYJQHIVMMSR-MXTVEKSSSA-N. The full InChI is InChI=1S/C80H132N10O29/c1-45-15-11-21-53(71(45)118-79-69(101)67(99)63(95)47(3)110-79)114-77-61(73(65(97)57(41-91)116-77)112-55(75(103)87-23-13-24-87)35-49-17-7-5-8-18-49)81-59(93)39-89-37-51(83-85-89)43-108-33-31-106-29-27-105-28-30-107-32-34-109-44-52-38-90(86-84-52)40-60(94)82-62-74(113-56(76(104)88-25-14-26-88)36-50-19-9-6-10-20-50)66(98)58(42-92)117-78(62)115-54-22-12-16-46(2)72(54)119-80-70(102)68(100)64(96)48(4)111-80/h37-38,45-50,53-58,61-74,77-80,91-92,95-102H,5-36,39-44H2,1-4H3,(H,81,93)(H,82,94)/t45?,46?,47?,48?,53-,54-,55+,56+,57+,58+,61?,62?,63-,64-,65+,66+,67?,68?,69+,70+,71-,72-,73?,74?,77-,78-,79+,80+/m1/s1.

What are the key properties of N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?

N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 1697.98 g/mol, XLogP of -1.47, 42 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R)-3-methyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 164928970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).