2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C82H124N10O27 — CID 174246061

About 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174246061) has the molecular formula C82H124N10O27 and a molecular weight of 1681.94 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 174246061
• Molecular Formula: C82H124N10O27
• Molecular Weight: 1681.94 g/mol
• Exact Mass: 1680.86
• IUPAC Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(CCCC(=O)NCCOCCOCCOCCn3cc(COCCOCCOCCOCCN4C(=O)C=CC4=O)nn3)oc12)C(C)C
• InChI: InChI=1S/C82H124N10O27/c1-12-53(6)71(63(107-10)46-68(97)91-28-17-21-61(91)75(108-11)54(7)77(101)84-60(80(104)105)44-55-18-14-13-15-19-55)88(8)79(103)69(51(2)3)85-78(102)70(52(4)5)89(9)82(106)116-49-56-23-24-62(118-81-74(100)73(99)72(98)64(48-93)119-81)59-45-58(117-76(56)59)20-16-22-65(94)83-27-31-109-34-37-112-38-35-110-32-29-90-47-57(86-87-90)50-115-43-42-114-41-40-113-39-36-111-33-30-92-66(95)25-26-67(92)96/h13-15,18-19,23-26,45,47,51-54,60-61,63-64,69-75,81,93,98-100H,12,16-17,20-22,27-44,46,48-50H2,1-11H3,(H,83,94)(H,84,101)(H,85,102)(H,104,105)/t53?,54-,60?,61+,63-,64-,69+,70+,71?,72+,73+,74-,75-,81-/m1/s1
• InChIKey: ITFOQHQRKJTNJX-UEPICHCPSA-N
• XLogP: 2.35
• TPSA: 458.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 56
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.94
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 174246061) is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(CCCC(=O)NCCOCCOCCOCCn3cc(COCCOCCOCCOCCN4C(=O)C=CC4=O)nn3)oc12)C(C)C.

What is the InChIKey of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ITFOQHQRKJTNJX-UEPICHCPSA-N. The full InChI is InChI=1S/C82H124N10O27/c1-12-53(6)71(63(107-10)46-68(97)91-28-17-21-61(91)75(108-11)54(7)77(101)84-60(80(104)105)44-55-18-14-13-15-19-55)88(8)79(103)69(51(2)3)85-78(102)70(52(4)5)89(9)82(106)116-49-56-23-24-62(118-81-74(100)73(99)72(98)64(48-93)119-81)59-45-58(117-76(56)59)20-16-22-65(94)83-27-31-109-34-37-112-38-35-110-32-29-90-47-57(86-87-90)50-115-43-42-114-41-40-113-39-36-111-33-30-92-66(95)25-26-67(92)96/h13-15,18-19,23-26,45,47,51-54,60-61,63-64,69-75,81,93,98-100H,12,16-17,20-22,27-44,46,48-50H2,1-11H3,(H,83,94)(H,84,101)(H,85,102)(H,104,105)/t53?,54-,60?,61+,63-,64-,69+,70+,71?,72+,73+,74-,75-,81-/m1/s1.

What are the key properties of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1681.94 g/mol, XLogP of 2.35, 56 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-7-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174246061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).