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

C42H63N7O11 — CID 177233883

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

tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate (PubChem CID 177233883) has the molecular formula C42H63N7O11 and a molecular weight of 842.00 g/mol. Its IUPAC name is tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate
• PubChem CID: 177233883
• Molecular Formula: C42H63N7O11
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.46
• IUPAC Name: tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.COc1cccc(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/C32H44N6O9.C10H19NO2/c1-30(2,3)45-27(40)34-15-12-16-44-22-14-11-13-21(43-10)26(22)20-17-23(36-38(20)29(42)47-32(7,8)9)37(28(41)46-31(4,5)6)24-18-33-19-25(39)35-24;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h11,13-14,17-19H,12,15-16H2,1-10H3,(H,34,40)(H,35,39);4-8H2,1-3H3
• InChIKey: YFKKNOQRYGUEMP-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 205.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate (CID 177233883) is tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.COc1cccc(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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate?

The InChIKey is YFKKNOQRYGUEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O9.C10H19NO2/c1-30(2,3)45-27(40)34-15-12-16-44-22-14-11-13-21(43-10)26(22)20-17-23(36-38(20)29(42)47-32(7,8)9)37(28(41)46-31(4,5)6)24-18-33-19-25(39)35-24;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h11,13-14,17-19H,12,15-16H2,1-10H3,(H,34,40)(H,35,39);4-8H2,1-3H3.

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

tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate has a molecular weight of 842.00 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl-(6-oxo-1H-pyrazin-2-yl)amino]pyrazole-1-carboxylate;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 177233883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).