4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

C84H122F2N12O37S — CID 177094644

About 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (PubChem CID 177094644) has the molecular formula C84H122F2N12O37S and a molecular weight of 1962.01 g/mol. Its IUPAC name is 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
• PubChem CID: 177094644
• Molecular Formula: C84H122F2N12O37S
• Molecular Weight: 1962.01 g/mol
• Exact Mass: 1960.77
• IUPAC Name: 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2c(c(F)c1OCCCOc1c(OC)cc3sc(C(=O)CCC(=O)O[C@@H](C)CNC(=O)Cn4cc(CNC(=O)CC[C@H](NC(=O)CN5C(=O)C=CC5=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nn4)cc3c1F)CN(C(=O)CCC(=O)O)C2
• InChI: InChI=1S/C84H122F2N12O37S/c1-49(135-74(116)14-7-56(101)64-36-52-63(136-64)37-62(124-3)82(75(52)85)134-18-4-17-133-81-61(123-2)35-50-42-96(44-53(50)76(81)86)70(111)12-13-73(114)115)38-88-68(109)45-97-43-51(94-95-97)39-89-65(106)8-5-54(93-69(110)46-98-71(112)10-11-72(98)113)83(121)87-16-20-126-22-24-128-26-28-130-30-32-132-34-33-131-31-29-129-27-25-127-23-21-125-19-15-67(108)92-55(84(122)91-41-58(103)78(118)80(120)60(105)48-100)6-9-66(107)90-40-57(102)77(117)79(119)59(104)47-99/h10-11,35-37,43,49,54-55,57-60,77-80,99-100,102-105,117-120H,4-9,12-34,38-42,44-48H2,1-3H3,(H,87,121)(H,88,109)(H,89,106)(H,90,107)(H,91,122)(H,92,108)(H,93,110)(H,114,115)/t49-,54-,55-,57-,58-,59+,60+,77+,78+,79+,80+/m0/s1
• InChIKey: JQOJKNZNMAMLMP-SLBPWLLLSA-N
• XLogP: -6.13
• TPSA: 685.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 73
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.01
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

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 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid (CID 177094644) is 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is COc1cc2c(c(F)c1OCCCOc1c(OC)cc3sc(C(=O)CCC(=O)O[C@@H](C)CNC(=O)Cn4cc(CNC(=O)CC[C@H](NC(=O)CN5C(=O)C=CC5=O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)nn4)cc3c1F)CN(C(=O)CCC(=O)O)C2.

What is the InChIKey of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?

The InChIKey is JQOJKNZNMAMLMP-SLBPWLLLSA-N. The full InChI is InChI=1S/C84H122F2N12O37S/c1-49(135-74(116)14-7-56(101)64-36-52-63(136-64)37-62(124-3)82(75(52)85)134-18-4-17-133-81-61(123-2)35-50-42-96(44-53(50)76(81)86)70(111)12-13-73(114)115)38-88-68(109)45-97-43-51(94-95-97)39-89-65(106)8-5-54(93-69(110)46-98-71(112)10-11-72(98)113)83(121)87-16-20-126-22-24-128-26-28-130-30-32-132-34-33-131-31-29-129-27-25-127-23-21-125-19-15-67(108)92-55(84(122)91-41-58(103)78(118)80(120)60(105)48-100)6-9-66(107)90-40-57(102)77(117)79(119)59(104)47-99/h10-11,35-37,43,49,54-55,57-60,77-80,99-100,102-105,117-120H,4-9,12-34,38-42,44-48H2,1-3H3,(H,87,121)(H,88,109)(H,89,106)(H,90,107)(H,91,122)(H,92,108)(H,93,110)(H,114,115)/t49-,54-,55-,57-,58-,59+,60+,77+,78+,79+,80+/m0/s1.

What are the key properties of 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid?

4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid has a molecular weight of 1962.01 g/mol, XLogP of -6.13, 73 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-[4-[(2S)-1-[[2-[4-[[[(4S)-5-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1,5-dioxo-1,5-bis[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propan-2-yl]oxy-4-oxobutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).