tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

C34H37N7O5 — CID 59361858

About tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate

tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (PubChem CID 59361858) has the molecular formula C34H37N7O5 and a molecular weight of 623.71 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• PubChem CID: 59361858
• Molecular Formula: C34H37N7O5
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.29
• IUPAC Name: tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1
• InChI: InChI=1S/C34H37N7O5/c1-20(36-31(43)45-33(2,3)4)30(42)38-23-12-10-11-21(17-23)28-39-26-14-9-8-13-25(26)29(40-28)37-24-15-16-27-22(18-24)19-35-41(27)32(44)46-34(5,6)7/h8-20H,1-7H3,(H,36,43)(H,38,42)(H,37,39,40)/t20-/m1/s1
• InChIKey: DSHFXOKZNNNZEB-HXUWFJFHSA-N
• XLogP: 7.03
• TPSA: 149.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate (CID 59361858) is tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)c3ccccc3n2)c1.

What is the InChIKey of tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

The InChIKey is DSHFXOKZNNNZEB-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H37N7O5/c1-20(36-31(43)45-33(2,3)4)30(42)38-23-12-10-11-21(17-23)28-39-26-14-9-8-13-25(26)29(40-28)37-24-15-16-27-22(18-24)19-35-41(27)32(44)46-34(5,6)7/h8-20H,1-7H3,(H,36,43)(H,38,42)(H,37,39,40)/t20-/m1/s1.

What are the key properties of tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate?

tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]quinazolin-4-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 59361858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).