[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

C30H42N6O8 — CID 169234505

About [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 169234505) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 169234505
• Molecular Formula: C30H42N6O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.31
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: CC(C)(O)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCCC4)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]3O)ccc12
• InChI: InChI=1S/C30H42N6O8/c1-28(2,3)23(32)26(39)43-22-19(14-42-21(37)13-17-9-7-6-8-10-17)44-30(15-31,24(22)38)20-12-11-18-25(33-16-34-36(18)20)35-27(40)29(4,5)41/h11-12,16-17,19,22-24,38,41H,6-10,13-14,32H2,1-5H3,(H,33,34,35,40)/t19-,22-,23-,24-,30+/m1/s1
• InChIKey: RTEMYLAWSQRODR-RVUBIHFESA-N
• XLogP: 1.72
• TPSA: 211.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (CID 169234505) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is CC(C)(O)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCCC4)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

The InChIKey is RTEMYLAWSQRODR-RVUBIHFESA-N. The full InChI is InChI=1S/C30H42N6O8/c1-28(2,3)23(32)26(39)43-22-19(14-42-21(37)13-17-9-7-6-8-10-17)44-30(15-31,24(22)38)20-12-11-18-25(33-16-34-36(18)20)35-27(40)29(4,5)41/h11-12,16-17,19,22-24,38,41H,6-10,13-14,32H2,1-5H3,(H,33,34,35,40)/t19-,22-,23-,24-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 614.70 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 169234505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).