1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid

C90H127F6N15O24 — CID 167221859

About 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid

1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (PubChem CID 167221859) has the molecular formula C90H127F6N15O24 and a molecular weight of 1917.07 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
• PubChem CID: 167221859
• Molecular Formula: C90H127F6N15O24
• Molecular Weight: 1917.07 g/mol
• Exact Mass: 1915.91
• IUPAC Name: 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
• SMILES: CC(C)(CNC(=O)CCCCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](NC3=NC(C(F)(F)F)CC=N3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1
• InChI: InChI=1S/C90H127F6N15O24/c1-88(2,62-45-60(59-15-16-71-66(47-59)67(97)52-133-71)44-61(46-62)70(112)49-110-27-19-58-10-9-12-65(80(58)110)85(121)122)57-102-76(113)13-6-3-5-11-63-48-111(109-108-63)26-8-4-7-14-79(116)103-64(50-129-28-20-77(114)98-24-30-123-32-34-125-36-38-127-40-42-131-55-72-83(119)81(117)68(53-134-72)104-86-100-22-17-74(106-86)89(91,92)93)51-130-29-21-78(115)99-25-31-124-33-35-126-37-39-128-41-43-132-56-73-84(120)82(118)69(54-135-73)105-87-101-23-18-75(107-87)90(94,95)96/h9-10,12,15-17,19,22-23,27,44-48,64,67-70,72-73,75,81-84,112,117-120H,3-8,11,13-14,18,20-21,24-26,28-43,49-57,97H2,1-2H3,(H,98,114)(H,99,115)(H,102,113)(H,103,116)(H,105,107)(H,121,122)(H,100,104,106)/t64?,67-,68+,69+,70-,72-,73-,75?,81-,82-,83+,84+/m1/s1
• InChIKey: JOFUBCFGYFCCQA-ZBCYHSCMSA-N
• XLogP: 4.39
• TPSA: 511.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.07
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (CID 167221859) is 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid is CC(C)(CNC(=O)CCCCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](NC3=NC(C(F)(F)F)CC=N3)[C@@H](O)[C@H]2O)COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc([C@H](O)Cn2ccc3cccc(C(=O)O)c32)c1.

What is the InChIKey of 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?

The InChIKey is JOFUBCFGYFCCQA-ZBCYHSCMSA-N. The full InChI is InChI=1S/C90H127F6N15O24/c1-88(2,62-45-60(59-15-16-71-66(47-59)67(97)52-133-71)44-61(46-62)70(112)49-110-27-19-58-10-9-12-65(80(58)110)85(121)122)57-102-76(113)13-6-3-5-11-63-48-111(109-108-63)26-8-4-7-14-79(116)103-64(50-129-28-20-77(114)98-24-30-123-32-34-125-36-38-127-40-42-131-55-72-83(119)81(117)68(53-134-72)104-86-100-22-17-74(106-86)89(91,92)93)51-130-29-21-78(115)99-25-31-124-33-35-126-37-39-128-41-43-132-56-73-84(120)82(118)69(54-135-73)105-87-101-23-18-75(107-87)90(94,95)96/h9-10,12,15-17,19,22-23,27,44-48,64,67-70,72-73,75,81-84,112,117-120H,3-8,11,13-14,18,20-21,24-26,28-43,49-57,97H2,1-2H3,(H,98,114)(H,99,115)(H,102,113)(H,103,116)(H,105,107)(H,121,122)(H,100,104,106)/t64?,67-,68+,69+,70-,72-,73-,75?,81-,82-,83+,84+/m1/s1.

What are the key properties of 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?

1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid has a molecular weight of 1917.07 g/mol, XLogP of 4.39, 62 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)-4,5-dihydropyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid is sourced from PubChem (CID 167221859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).