[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C33H47N6O8P — CID 174117440

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 174117440) has the molecular formula C33H47N6O8P and a molecular weight of 686.75 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 174117440
• Molecular Formula: C33H47N6O8P
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.32
• IUPAC Name: [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OCC1CCC(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H47N6O8P/c1-22(30(40)43-19-23-11-13-24(14-12-23)37-31(41)46-32(2,3)4)38-48(42,47-25-9-7-6-8-10-25)44-20-33(5)18-17-28(45-33)26-15-16-27-29(34)35-21-36-39(26)27/h6-10,15-16,21-24,28H,11-14,17-20H2,1-5H3,(H,37,41)(H,38,42)(H2,34,35,36)/t22-,23?,24?,28+,33-,48?/m0/s1
• InChIKey: GRDXEVYYZUAJMY-SOEUHSJISA-N
• XLogP: 5.73
• TPSA: 177.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 174117440) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@]1(C)CC[C@H](c2ccc3c(N)ncnn23)O1)Oc1ccccc1)C(=O)OCC1CCC(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GRDXEVYYZUAJMY-SOEUHSJISA-N. The full InChI is InChI=1S/C33H47N6O8P/c1-22(30(40)43-19-23-11-13-24(14-12-23)37-31(41)46-32(2,3)4)38-48(42,47-25-9-7-6-8-10-25)44-20-33(5)18-17-28(45-33)26-15-16-27-29(34)35-21-36-39(26)27/h6-10,15-16,21-24,28H,11-14,17-20H2,1-5H3,(H,37,41)(H,38,42)(H2,34,35,36)/t22-,23?,24?,28+,33-,48?/m0/s1.

What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 686.75 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl (2S)-2-[[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).