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

C31H42N6O9 — CID 166531133

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

[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 166531133) has the molecular formula C31H42N6O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 166531133
• Molecular Formula: C31H42N6O9
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.30
• IUPAC Name: [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: C=C(C)OCOC(=O)Nc1ncnn2c([C@]3(C#N)OC(COC(=O)CC4CCCCC4)[C@@H](OC(=O)[C@@H](N)C(C)(C)C)[C@H]3O)ccc12
• InChI: InChI=1S/C31H42N6O9/c1-18(2)43-17-44-29(41)36-27-20-11-12-22(37(20)35-16-34-27)31(15-32)26(39)24(45-28(40)25(33)30(3,4)5)21(46-31)14-42-23(38)13-19-9-7-6-8-10-19/h11-12,16,19,21,24-26,39H,1,6-10,13-14,17,33H2,2-5H3,(H,34,35,36,41)/t21?,24-,25-,26-,31+/m1/s1
• InChIKey: NXFZAMASXANJAH-ZZIHAVKPSA-N
• XLogP: 3.06
• TPSA: 209.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate (CID 166531133) is [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)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 [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate?

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

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

The InChIKey is NXFZAMASXANJAH-ZZIHAVKPSA-N. The full InChI is InChI=1S/C31H42N6O9/c1-18(2)43-17-44-29(41)36-27-20-11-12-22(37(20)35-16-34-27)31(15-32)26(39)24(45-28(40)25(33)30(3,4)5)21(46-31)14-42-23(38)13-19-9-7-6-8-10-19/h11-12,16,19,21,24-26,39H,1,6-10,13-14,17,33H2,2-5H3,(H,34,35,36,41)/t21?,24-,25-,26-,31+/m1/s1.

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

[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 642.71 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 166531133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).