N-[(2R,5R,6S)-2-[(1R,2R)-5-(4-aminobutanoyl)-3-ethyl-2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide

C98H166N12O34 — CID 167596800

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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (PubChem CID 167596800) has the molecular formula C98H166N12O34 and a molecular weight of 2056.46 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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide
• PubChem CID: 167596800
• Molecular Formula: C98H166N12O34
• Molecular Weight: 2056.46 g/mol
• Exact Mass: 2055.16
• 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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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(COCCOCCOCCOCCOCCOCCOCCOCc3cn(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]4OC[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1OC[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C98H166N12O34/c1-5-63-45-65(69(113)21-13-23-99)47-71(91(63)135-57-77-85(119)89(123)83(117)59(3)137-77)141-97-81(93(87(121)75(53-111)143-97)139-73(95(125)107-25-15-26-107)43-61-17-9-7-10-18-61)101-79(115)51-109-49-67(103-105-109)55-133-41-39-131-37-35-129-33-31-127-29-30-128-32-34-130-36-38-132-40-42-134-56-68-50-110(106-104-68)52-80(116)102-82-94(140-74(96(126)108-27-16-28-108)44-62-19-11-8-12-20-62)88(122)76(54-112)144-98(82)142-72-48-66(70(114)22-14-24-100)46-64(6-2)92(72)136-58-78-86(120)90(124)84(118)60(4)138-78/h49-50,59-66,71-78,81-94,97-98,111-112,117-124H,5-48,51-58,99-100H2,1-4H3,(H,101,115)(H,102,116)/t59?,60?,63?,64?,65?,66?,71-,72-,73+,74+,75+,76+,77+,78+,81?,82?,83-,84-,85?,86?,87+,88+,89+,90+,91-,92-,93?,94?,97-,98-/m1/s1
• InChIKey: JEHRBMSGWXHIPF-DDOHKKMSSA-N
• XLogP: -1.49
• TPSA: 614.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 63
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.46
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide (CID 167596800) 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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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(COCCOCCOCCOCCOCCOCCOCCOCc3cn(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]4OC[C@@H]4OC(C)[C@@H](O)[C@H](O)C4O)nn3)nn2)[C@@H]1OC[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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide?

The InChIKey is JEHRBMSGWXHIPF-DDOHKKMSSA-N. The full InChI is InChI=1S/C98H166N12O34/c1-5-63-45-65(69(113)21-13-23-99)47-71(91(63)135-57-77-85(119)89(123)83(117)59(3)137-77)141-97-81(93(87(121)75(53-111)143-97)139-73(95(125)107-25-15-26-107)43-61-17-9-7-10-18-61)101-79(115)51-109-49-67(103-105-109)55-133-41-39-131-37-35-129-33-31-127-29-30-128-32-34-130-36-38-132-40-42-134-56-68-50-110(106-104-68)52-80(116)102-82-94(140-74(96(126)108-27-16-28-108)44-62-19-11-8-12-20-62)88(122)76(54-112)144-98(82)142-72-48-66(70(114)22-14-24-100)46-64(6-2)92(72)136-58-78-86(120)90(124)84(118)60(4)138-78/h49-50,59-66,71-78,81-94,97-98,111-112,117-124H,5-48,51-58,99-100H2,1-4H3,(H,101,115)(H,102,116)/t59?,60?,63?,64?,65?,66?,71-,72-,73+,74+,75+,76+,77+,78+,81?,82?,83-,84-,85?,86?,87+,88+,89+,90+,91-,92-,93?,94?,97-,98-/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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide has a molecular weight of 2056.46 g/mol, XLogP of -1.49, 63 rotatable bonds, 14 hydrogen bond donors, and 42 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]methoxy]cyclohexyl]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-[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]methoxy]cyclohexyl]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]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]acetamide is sourced from PubChem (CID 167596800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).