[(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate

C33H52N6O8 — CID 171808004

About [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate

[(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate (PubChem CID 171808004) has the molecular formula C33H52N6O8 and a molecular weight of 660.81 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 171808004
• Molecular Formula: C33H52N6O8
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.38
• IUPAC Name: [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
• SMILES: CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(N(C)C)O[C@H](COC(=O)CC4CCCC4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12
• InChI: InChI=1S/C33H52N6O8/c1-8-9-16-45-32(4,5)31(43)37-29-22-14-15-24(39(22)36-19-35-29)33(38(6)7)28(41)27(46-30(42)26(34)20(2)3)23(47-33)18-44-25(40)17-21-12-10-11-13-21/h14-15,19-21,23,26-28,41H,8-13,16-18,34H2,1-7H3,(H,35,36,37,43)/t23-,26-,27-,28-,33+/m1/s1
• InChIKey: NHZPPDQADLVIIW-UZVMFTGTSA-N
• XLogP: 2.76
• TPSA: 179.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate (CID 171808004) is [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate is CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(N(C)C)O[C@H](COC(=O)CC4CCCC4)[C@@H](OC(=O)[C@H](N)C(C)C)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

The InChIKey is NHZPPDQADLVIIW-UZVMFTGTSA-N. The full InChI is InChI=1S/C33H52N6O8/c1-8-9-16-45-32(4,5)31(43)37-29-22-14-15-24(39(22)36-19-35-29)33(38(6)7)28(41)27(46-30(42)26(34)20(2)3)23(47-33)18-44-25(40)17-21-12-10-11-13-21/h14-15,19-21,23,26-28,41H,8-13,16-18,34H2,1-7H3,(H,35,36,37,43)/t23-,26-,27-,28-,33+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate?

[(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 660.81 g/mol, XLogP of 2.76, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-cyclopentylacetyl)oxymethyl]-5-(dimethylamino)-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171808004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).