tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C33H42N6O5S — CID 121405216

About tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 121405216) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 121405216
• Molecular Formula: C33H42N6O5S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.29
• IUPAC Name: tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)nc1
• InChI: InChI=1S/C33H42N6O5S/c1-31(2,3)43-29(41)37-24-11-10-22(26-9-7-18-45-26)19-25(24)36-27(40)23-20-34-28(35-21-23)39-15-8-12-33(39)13-16-38(17-14-33)30(42)44-32(4,5)6/h7,9-11,18-21H,8,12-17H2,1-6H3,(H,36,40)(H,37,41)
• InChIKey: IPOHMHGQTWUUEL-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 121405216) is tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCCC23CCN(C(=O)OC(C)(C)C)CC3)nc1.

What is the InChIKey of tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is IPOHMHGQTWUUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-31(2,3)43-29(41)37-24-11-10-22(26-9-7-18-45-26)19-25(24)36-27(40)23-20-34-28(35-21-23)39-15-8-12-33(39)13-16-38(17-14-33)30(42)44-32(4,5)6/h7,9-11,18-21H,8,12-17H2,1-6H3,(H,36,40)(H,37,41).

What are the key properties of tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 634.80 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 121405216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).