2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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

C81H122N10O26S — CID 177115743

About 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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 177115743) has the molecular formula C81H122N10O26S and a molecular weight of 1683.98 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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: 177115743
• Molecular Formula: C81H122N10O26S
• Molecular Weight: 1683.98 g/mol
• Exact Mass: 1682.83
• IUPAC Name: 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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@@H](C(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(CCC(=O)NCCOCCOCCOCCn3cc(COCCOCCOCCOCCN4C(=O)C=CC4=O)nn3)sc12)C(C)C
• InChI: InChI=1S/C81H122N10O26S/c1-12-52(6)70(62(106-10)45-67(96)90-27-16-19-60(90)74(107-11)53(7)76(100)83-59(79(103)104)43-54-17-14-13-15-18-54)87(8)78(102)68(50(2)3)84-77(101)69(51(4)5)88(9)81(105)115-48-55-20-22-61(116-80-73(99)72(98)71(97)63(47-92)117-80)58-44-57(118-75(55)58)21-23-64(93)82-26-30-108-33-36-111-37-34-109-31-28-89-46-56(85-86-89)49-114-42-41-113-40-39-112-38-35-110-32-29-91-65(94)24-25-66(91)95/h13-15,17-18,20,22,24-25,44,46,50-53,59-60,62-63,68-74,80,92,97-99H,12,16,19,21,23,26-43,45,47-49H2,1-11H3,(H,82,93)(H,83,100)(H,84,101)(H,103,104)/t52?,53-,59?,60+,62?,63-,68+,69+,70+,71+,72+,73-,74-,80-/m1/s1
• InChIKey: ZEMBTTJKINGKJL-RLKNNQODSA-N
• XLogP: 2.43
• TPSA: 445.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 55
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.98
LogP ≤ 5	2.43
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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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 177115743) is 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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@@H](C(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(CCC(=O)NCCOCCOCCOCCn3cc(COCCOCCOCCOCCN4C(=O)C=CC4=O)nn3)sc12)C(C)C.

What is the InChIKey of 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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 ZEMBTTJKINGKJL-RLKNNQODSA-N. The full InChI is InChI=1S/C81H122N10O26S/c1-12-52(6)70(62(106-10)45-67(96)90-27-16-19-60(90)74(107-11)53(7)76(100)83-59(79(103)104)43-54-17-14-13-15-18-54)87(8)78(102)68(50(2)3)84-77(101)69(51(4)5)88(9)81(105)115-48-55-20-22-61(116-80-73(99)72(98)71(97)63(47-92)117-80)58-44-57(118-75(55)58)21-23-64(93)82-26-30-108-33-36-111-37-34-109-31-28-89-46-56(85-86-89)49-114-42-41-113-40-39-112-38-35-110-32-29-91-65(94)24-25-66(91)95/h13-15,17-18,20,22,24-25,44,46,50-53,59-60,62-63,68-74,80,92,97-99H,12,16,19,21,23,26-43,45,47-49H2,1-11H3,(H,82,93)(H,83,100)(H,84,101)(H,103,104)/t52?,53-,59?,60+,62?,63-,68+,69+,70+,71+,72+,73-,74-,80-/m1/s1.

What are the key properties of 2-[[(2R,3R)-3-[(2S)-1-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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 1683.98 g/mol, XLogP of 2.43, 55 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-[(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[3-[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]-3-oxopropyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophen-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 177115743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).