[(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate

C32H50N8O8 — CID 166740805

About [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate

[(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate (PubChem CID 166740805) has the molecular formula C32H50N8O8 and a molecular weight of 674.80 g/mol. Its IUPAC name is [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate
• PubChem CID: 166740805
• Molecular Formula: C32H50N8O8
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.38
• IUPAC Name: [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate
• SMILES: COC(C#N)(COCN[C@@H](C)C(=O)OC1CCCCC1)[C@@H](OC(=O)C(N)C(C)C)[C@@H](OC(=O)[C@H](N)C(C)C)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C32H50N8O8/c1-18(2)24(34)30(42)47-26(22-12-13-23-28(36)37-16-39-40(22)23)27(48-31(43)25(35)19(3)4)32(14-33,44-6)15-45-17-38-20(5)29(41)46-21-10-8-7-9-11-21/h12-13,16,18-21,24-27,38H,7-11,15,17,34-35H2,1-6H3,(H2,36,37,39)/t20-,24+,25?,26-,27-,32?/m0/s1
• InChIKey: VISATKOIUSBTKG-IKWKUQGZSA-N
• XLogP: 1.51
• TPSA: 241.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate?

The IUPAC name of [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate (CID 166740805) is [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate?

The canonical SMILES for [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate is COC(C#N)(COCN[C@@H](C)C(=O)OC1CCCCC1)[C@@H](OC(=O)C(N)C(C)C)[C@@H](OC(=O)[C@H](N)C(C)C)c1ccc2c(N)ncnn12.

What is the InChIKey of [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate?

The InChIKey is VISATKOIUSBTKG-IKWKUQGZSA-N. The full InChI is InChI=1S/C32H50N8O8/c1-18(2)24(34)30(42)47-26(22-12-13-23-28(36)37-16-39-40(22)23)27(48-31(43)25(35)19(3)4)32(14-33,44-6)15-45-17-38-20(5)29(41)46-21-10-8-7-9-11-21/h12-13,16,18-21,24-27,38H,7-11,15,17,34-35H2,1-6H3,(H2,36,37,39)/t20-,24+,25?,26-,27-,32?/m0/s1.

What are the key properties of [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate?

[(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate has a molecular weight of 674.80 g/mol, XLogP of 1.51, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-(2-amino-3-methylbutanoyl)oxy-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]amino]methoxy]-3-methoxybutyl] (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 166740805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).