(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C73H109N9O29 — CID 164869503

About (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 164869503) has the molecular formula C73H109N9O29 and a molecular weight of 1576.71 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 164869503
• Molecular Formula: C73H109N9O29
• Molecular Weight: 1576.71 g/mol
• Exact Mass: 1575.73
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCOCc1nc2c(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCN4C(=O)C=CC4=O)c3)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C73H109N9O29/c1-5-97-48-56-79-62-63(82(56)49-73(2,3)95)51-10-6-7-11-52(51)78-68(62)80-72(94)109-47-50-13-14-55(110-71-66(90)64(88)65(89)67(111-71)70(92)93)54(46-50)77-58(84)17-21-75-69(91)53(76-59(85)18-22-81-60(86)15-16-61(81)87)12-8-9-20-74-57(83)19-23-98-26-27-100-30-31-102-34-35-104-38-39-106-42-43-108-45-44-107-41-40-105-37-36-103-33-32-101-29-28-99-25-24-96-4/h6-7,10-11,13-16,46,53,64-67,71,88-90,95H,5,8-9,12,17-45,47-49H2,1-4H3,(H,74,83)(H,75,91)(H,76,85)(H,77,84)(H,92,93)(H,78,80,94)/t53-,64-,65-,66+,67-,71+/m0/s1
• InChIKey: DRTNUYCRZJWGIW-IAVJUQLUSA-N
• XLogP: 0.66
• TPSA: 479.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 61
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.71
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 164869503) is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCOCc1nc2c(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCN4C(=O)C=CC4=O)c3)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DRTNUYCRZJWGIW-IAVJUQLUSA-N. The full InChI is InChI=1S/C73H109N9O29/c1-5-97-48-56-79-62-63(82(56)49-73(2,3)95)51-10-6-7-11-52(51)78-68(62)80-72(94)109-47-50-13-14-55(110-71-66(90)64(88)65(89)67(111-71)70(92)93)54(46-50)77-58(84)17-21-75-69(91)53(76-59(85)18-22-81-60(86)15-16-61(81)87)12-8-9-20-74-57(83)19-23-98-26-27-100-30-31-102-34-35-104-38-39-106-42-43-108-45-44-107-41-40-105-37-36-103-33-32-101-29-28-99-25-24-96-4/h6-7,10-11,13-16,46,53,64-67,71,88-90,95H,5,8-9,12,17-45,47-49H2,1-4H3,(H,74,83)(H,75,91)(H,76,85)(H,77,84)(H,92,93)(H,78,80,94)/t53-,64-,65-,66+,67-,71+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1576.71 g/mol, XLogP of 0.66, 61 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 164869503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).