1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid

C48H54F3N9O8 — CID 167221738

IUPAC1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
SMILESCC(C)(CNC(=O)CCCCCc1cn(C[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(O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C48H54F3N9O8/c1-47(2,31-18-29(28-11-12-38-34(20-28)35(52)24-67-38)17-30(19-31)37(61)22-59-16-14-27-7-6-9-33(42(27)59)45(65)66)26-54-41(62)10-5-3-4-8-32-21-60(58-57-32)23-39-44(64)43(63)36(25-68-39)55-46-53-15-13-40(56-46)48(49,50)51/h6-7,9,11-21,35-37,39,43-44,61,63-64H,3-5,8,10,22-26,52H2,1-2H3,(H,54,62)(H,65,66)(H,53,55,56)/t35-,36+,37?,39-,43-,44+/m1/s1
InChIKeyWLVDZNAQNDZESR-UKXJKBMASA-N
MW942.01 g/mol
LogP5.33
Rot. Bonds18

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

1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (PubChem CID 167221738) has the molecular formula C48H54F3N9O8 and a molecular weight of 942.01 g/mol. Its IUPAC name is 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
PubChem CID167221738
Molecular FormulaC48H54F3N9O8
Molecular Weight942.01 g/mol
Exact Mass941.40
IUPAC Name1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid
SMILESCC(C)(CNC(=O)CCCCCc1cn(C[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(O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIInChI=1S/C48H54F3N9O8/c1-47(2,31-18-29(28-11-12-38-34(20-28)35(52)24-67-38)17-30(19-31)37(61)22-59-16-14-27-7-6-9-33(42(27)59)45(65)66)26-54-41(62)10-5-3-4-8-32-21-60(58-57-32)23-39-44(64)43(63)36(25-68-39)55-46-53-15-13-40(56-46)48(49,50)51/h6-7,9,11-21,35-37,39,43-44,61,63-64H,3-5,8,10,22-26,52H2,1-2H3,(H,54,62)(H,65,66)(H,53,55,56)/t35-,36+,37?,39-,43-,44+/m1/s1
InChIKeyWLVDZNAQNDZESR-UKXJKBMASA-N
XLogP5.33
TPSA245.02 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.01
LogP ≤ 55.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]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-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?
The IUPAC name of 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid (CID 167221738) is 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?
The canonical SMILES for 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid is CC(C)(CNC(=O)CCCCCc1cn(C[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(O)Cn2ccc3cccc(C(=O)O)c32)c1.
What is the InChIKey of 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?
The InChIKey is WLVDZNAQNDZESR-UKXJKBMASA-N. The full InChI is InChI=1S/C48H54F3N9O8/c1-47(2,31-18-29(28-11-12-38-34(20-28)35(52)24-67-38)17-30(19-31)37(61)22-59-16-14-27-7-6-9-33(42(27)59)45(65)66)26-54-41(62)10-5-3-4-8-32-21-60(58-57-32)23-39-44(64)43(63)36(25-68-39)55-46-53-15-13-40(56-46)48(49,50)51/h6-7,9,11-21,35-37,39,43-44,61,63-64H,3-5,8,10,22-26,52H2,1-2H3,(H,54,62)(H,65,66)(H,53,55,56)/t35-,36+,37?,39-,43-,44+/m1/s1.
What are the key properties of 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid?
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid has a molecular weight of 942.01 g/mol, XLogP of 5.33, 18 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-[1-[6-[1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methyl]triazol-4-yl]hexanoylamino]-2-methylpropan-2-yl]phenyl]-2-hydroxyethyl]indole-7-carboxylic acid is sourced from PubChem (CID 167221738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).