N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane

C85H140N12O28 — CID 158148288

About N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane

N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane (PubChem CID 158148288) has the molecular formula C85H140N12O28 and a molecular weight of 1778.11 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane.

Molecular Properties

• Compound Name: N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane
• PubChem CID: 158148288
• Molecular Formula: C85H140N12O28
• Molecular Weight: 1778.11 g/mol
• Exact Mass: 1776.99
• IUPAC Name: N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane
• SMILES: C.CC[C@H]1C[C@@H](C(=O)NCCNC(=O)c2cn(CCOCCn3cc(C(=O)NCCCC(=O)[C@@H]4C[C@H](CC)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC6CCCCC6)C(=O)N6CCC6)[C@H]5NC(C)=O)C4)nn3)nn2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C84H136N12O28.CH4/c1-7-50-36-52(38-57(73(50)123-83-70(107)68(105)64(101)45(4)115-83)120-82-63(88-47(6)99)75(67(104)62(43-98)122-82)118-60(80(113)94-28-17-29-94)35-49-20-13-10-14-21-49)56(100)22-15-23-85-77(110)54-40-95(91-89-54)30-32-114-33-31-96-41-55(90-92-96)78(111)87-25-24-86-76(109)53-37-51(8-2)74(124-84-71(108)69(106)65(102)46(5)116-84)58(39-53)119-81-44(3)72(66(103)61(42-97)121-81)117-59(79(112)93-26-16-27-93)34-48-18-11-9-12-19-48;/h40-41,44-46,48-53,57-75,81-84,97-98,101-108H,7-39,42-43H2,1-6H3,(H,85,110)(H,86,109)(H,87,111)(H,88,99);1H4/t44-,45+,46+,50+,51+,52-,53-,57-,58-,59+,60+,61-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71+,72-,73-,74-,75-,81-,82-,83+,84+;/m1./s1
• InChIKey: FUUAIQBFJBTKMC-UVHKITEBSA-N
• XLogP: -0.57
• TPSA: 539.34 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.11
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane?

The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane (CID 158148288) is N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane.

What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane?

The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane is C.CC[C@H]1C[C@@H](C(=O)NCCNC(=O)c2cn(CCOCCn3cc(C(=O)NCCCC(=O)[C@@H]4C[C@H](CC)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC6CCCCC6)C(=O)N6CCC6)[C@H]5NC(C)=O)C4)nn3)nn2)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)N3CCC3)[C@H]2C)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane?

The InChIKey is FUUAIQBFJBTKMC-UVHKITEBSA-N. The full InChI is InChI=1S/C84H136N12O28.CH4/c1-7-50-36-52(38-57(73(50)123-83-70(107)68(105)64(101)45(4)115-83)120-82-63(88-47(6)99)75(67(104)62(43-98)122-82)118-60(80(113)94-28-17-29-94)35-49-20-13-10-14-21-49)56(100)22-15-23-85-77(110)54-40-95(91-89-54)30-32-114-33-31-96-41-55(90-92-96)78(111)87-25-24-86-76(109)53-37-51(8-2)74(124-84-71(108)69(106)65(102)46(5)116-84)58(39-53)119-81-44(3)72(66(103)61(42-97)121-81)117-59(79(112)93-26-16-27-93)34-48-18-11-9-12-19-48;/h40-41,44-46,48-53,57-75,81-84,97-98,101-108H,7-39,42-43H2,1-6H3,(H,85,110)(H,86,109)(H,87,111)(H,88,99);1H4/t44-,45+,46+,50+,51+,52-,53-,57-,58-,59+,60+,61-,62-,63-,64-,65-,66+,67+,68-,69-,70+,71+,72-,73-,74-,75-,81-,82-,83+,84+;/m1./s1.

What are the key properties of N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane?

N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane has a molecular weight of 1778.11 g/mol, XLogP of -0.57, 40 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]-4-oxobutyl]-1-[2-[2-[4-[2-[[(1R,3R,4R,5S)-3-[(2R,3R,4R,5R,6R)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-ethyl-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexanecarbonyl]amino]ethylcarbamoyl]triazol-1-yl]ethoxy]ethyl]triazole-4-carboxamide;methane is sourced from PubChem (CID 158148288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).