1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid

C90H125F6N15O24 — CID 171400148

IUPAC1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
SMILESCC(C)(CNC(=O)CCCCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)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
InChIInChI=1S/C90H125F6N15O24/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/h9-10,12,15-19,22-23,27,44-48,64,67-70,72-73,81-84,112,117-120H,3-8,11,13-14,20-21,24-26,28-43,49-57,97H2,1-2H3,(H,98,114)(H,99,115)(H,102,113)(H,103,116)(H,121,122)(H,100,104,106)(H,101,105,107)/t67-,68+,69+,70-,72-,73-,81-,82-,83+,84+/m1/s1
InChIKeyINJBEZPRYWMJRJ-SKLRUXIPSA-N
MW1915.06 g/mol
LogP4.96
Rot. Bonds63

About 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (PubChem CID 171400148) has the molecular formula C90H125F6N15O24 and a molecular weight of 1915.06 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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
PubChem CID171400148
Molecular FormulaC90H125F6N15O24
Molecular Weight1915.06 g/mol
Exact Mass1913.89
IUPAC Name1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
SMILESCC(C)(CNC(=O)CCCCCc1cn(CCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)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
InChIInChI=1S/C90H125F6N15O24/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/h9-10,12,15-19,22-23,27,44-48,64,67-70,72-73,81-84,112,117-120H,3-8,11,13-14,20-21,24-26,28-43,49-57,97H2,1-2H3,(H,98,114)(H,99,115)(H,102,113)(H,103,116)(H,121,122)(H,100,104,106)(H,101,105,107)/t67-,68+,69+,70-,72-,73-,81-,82-,83+,84+/m1/s1
InChIKeyINJBEZPRYWMJRJ-SKLRUXIPSA-N
XLogP4.96
TPSA512.12 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds63
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.06
LogP ≤ 54.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid with MolForge

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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-bis[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-ylamino]-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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (CID 171400148) is 1-[(2S)-2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[6-[1,3-bis[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-ylamino]-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-bis[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-ylamino]-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-bis[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-ylamino]-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](Nc3nccc(C(F)(F)F)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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?
The InChIKey is INJBEZPRYWMJRJ-SKLRUXIPSA-N. The full InChI is InChI=1S/C90H125F6N15O24/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/h9-10,12,15-19,22-23,27,44-48,64,67-70,72-73,81-84,112,117-120H,3-8,11,13-14,20-21,24-26,28-43,49-57,97H2,1-2H3,(H,98,114)(H,99,115)(H,102,113)(H,103,116)(H,121,122)(H,100,104,106)(H,101,105,107)/t67-,68+,69+,70-,72-,73-,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-bis[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-ylamino]-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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid has a molecular weight of 1915.06 g/mol, XLogP of 4.96, 63 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-bis[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-ylamino]-6-oxohexyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid is sourced from PubChem (CID 171400148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).