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

C90H150N12O31 — CID 167589046

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

N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 167589046) has the molecular formula C90H150N12O31 and a molecular weight of 1896.24 g/mol. Its IUPAC name is N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-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)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
• PubChem CID: 167589046
• Molecular Formula: C90H150N12O31
• Molecular Weight: 1896.24 g/mol
• Exact Mass: 1895.05
• IUPAC Name: N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
• SMILES: CCC1CC(C(=O)CCCN)C[C@@H](O[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]4CC(C(=O)CCCN)CC(CC)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C90H150N12O31/c1-5-55-39-57(61(105)21-13-23-91)41-63(81(55)132-89-79(115)77(113)73(109)51(3)124-89)128-87-71(83(75(111)67(47-103)130-87)126-65(85(117)99-25-15-26-99)37-53-17-9-7-10-18-53)93-69(107)45-101-43-59(95-97-101)49-122-35-33-120-31-29-119-30-32-121-34-36-123-50-60-44-102(98-96-60)46-70(108)94-72-84(127-66(86(118)100-27-16-28-100)38-54-19-11-8-12-20-54)76(112)68(48-104)131-88(72)129-64-42-58(62(106)22-14-24-92)40-56(6-2)82(64)133-90-80(116)78(114)74(110)52(4)125-90/h43-44,51-58,63-68,71-84,87-90,103-104,109-116H,5-42,45-50,91-92H2,1-4H3,(H,93,107)(H,94,108)/t51?,52?,55?,56?,57?,58?,63-,64-,65+,66+,67+,68+,71?,72?,73-,74-,75+,76+,77+,78+,79?,80?,81-,82-,83?,84?,87-,88-,89+,90+/m1/s1
• InChIKey: IENIUKWQSDSWSA-GACJTTRMSA-N
• XLogP: -1.62
• TPSA: 587.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.24
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

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)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-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)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 167589046) is N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-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)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-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)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is CCC1CC(C(=O)CCCN)C[C@@H](O[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]4CC(C(=O)CCCN)CC(CC)[C@H]4O[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

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

The InChIKey is IENIUKWQSDSWSA-GACJTTRMSA-N. The full InChI is InChI=1S/C90H150N12O31/c1-5-55-39-57(61(105)21-13-23-91)41-63(81(55)132-89-79(115)77(113)73(109)51(3)124-89)128-87-71(83(75(111)67(47-103)130-87)126-65(85(117)99-25-15-26-99)37-53-17-9-7-10-18-53)93-69(107)45-101-43-59(95-97-101)49-122-35-33-120-31-29-119-30-32-121-34-36-123-50-60-44-102(98-96-60)46-70(108)94-72-84(127-66(86(118)100-27-16-28-100)38-54-19-11-8-12-20-54)76(112)68(48-104)131-88(72)129-64-42-58(62(106)22-14-24-92)40-56(6-2)82(64)133-90-80(116)78(114)74(110)52(4)125-90/h43-44,51-58,63-68,71-84,87-90,103-104,109-116H,5-42,45-50,91-92H2,1-4H3,(H,93,107)(H,94,108)/t51?,52?,55?,56?,57?,58?,63-,64-,65+,66+,67+,68+,71?,72?,73-,74-,75+,76+,77+,78+,79?,80?,81-,82-,83?,84?,87-,88-,89+,90+/m1/s1.

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

N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 1896.24 g/mol, XLogP of -1.62, 52 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[4-[2-[2-[2-[2-[[1-[2-[[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 167589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).