tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate

C32H45N7O9 — CID 177233888

About tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate

tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate (PubChem CID 177233888) has the molecular formula C32H45N7O9 and a molecular weight of 671.75 g/mol. Its IUPAC name is tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate
• PubChem CID: 177233888
• Molecular Formula: C32H45N7O9
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.33
• IUPAC Name: tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate
• SMILES: COc1nc(C)cc(OCCCNC(=O)OC(C)(C)C)c1-c1cc(N(C(=O)OC(C)(C)C)c2cncc(=O)[nH]2)nn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45N7O9/c1-19-15-21(45-14-12-13-34-27(41)46-30(2,3)4)25(26(35-19)44-11)20-16-22(37-39(20)29(43)48-32(8,9)10)38(28(42)47-31(5,6)7)23-17-33-18-24(40)36-23/h15-18H,12-14H2,1-11H3,(H,34,41)(H,36,40)
• InChIKey: BXTVINSIKWKAOZ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 189.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate (CID 177233888) is tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate is COc1nc(C)cc(OCCCNC(=O)OC(C)(C)C)c1-c1cc(N(C(=O)OC(C)(C)C)c2cncc(=O)[nH]2)nn1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

The InChIKey is BXTVINSIKWKAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O9/c1-19-15-21(45-14-12-13-34-27(41)46-30(2,3)4)25(26(35-19)44-11)20-16-22(37-39(20)29(43)48-32(8,9)10)38(28(42)47-31(5,6)7)23-17-33-18-24(40)36-23/h15-18H,12-14H2,1-11H3,(H,34,41)(H,36,40).

What are the key properties of tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate?

tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate has a molecular weight of 671.75 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-methoxy-6-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate is sourced from PubChem (CID 177233888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).