[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate

C31H38N6O7 — CID 171807974

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

[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 171807974) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 171807974
• Molecular Formula: C31H38N6O7
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.28
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)ccc12
• InChI: InChI=1S/C31H38N6O7/c1-17(2)19(5)29(40)36-28-21-11-12-23(37(21)35-16-34-28)31(15-32)27(39)26(43-30(41)25(33)18(3)4)22(44-31)14-42-24(38)13-20-9-7-6-8-10-20/h6-12,16-19,22,25-27,39H,13-14,33H2,1-5H3,(H,34,35,36,40)/t19-,22+,25-,26+,27+,31-/m0/s1
• InChIKey: XHLFMXSJHBZQTF-PIYFZMDMSA-N
• XLogP: 2.12
• TPSA: 191.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate (CID 171807974) is [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O)ccc12.

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

The InChIKey is XHLFMXSJHBZQTF-PIYFZMDMSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-17(2)19(5)29(40)36-28-21-11-12-23(37(21)35-16-34-28)31(15-32)27(39)26(43-30(41)25(33)18(3)4)22(44-31)14-42-24(38)13-20-9-7-6-8-10-20/h6-12,16-19,22,25-27,39H,13-14,33H2,1-5H3,(H,34,35,36,40)/t19-,22+,25-,26+,27+,31-/m0/s1.

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

[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 606.68 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171807974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).