tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C30H41N5O6S — CID 174252214

About tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 174252214) has the molecular formula C30H41N5O6S and a molecular weight of 599.75 g/mol. Its IUPAC name is tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 174252214
• Molecular Formula: C30H41N5O6S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.28
• IUPAC Name: tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2C(=O)NC(c1cccc(C2CCOCC2)n1)C(C)(C)O
• InChI: InChI=1S/C30H41N5O6S/c1-28(2,3)41-27(38)35-16-30(17-35)15-34(26(37)23-13-31-18-42-23)14-20(30)25(36)33-24(29(4,5)39)22-8-6-7-21(32-22)19-9-11-40-12-10-19/h6-8,13,18-20,24,39H,9-12,14-17H2,1-5H3,(H,33,36)
• InChIKey: WOVRDJBDJMWBIN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 134.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 174252214) is tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)c1cncs1)CC2C(=O)NC(c1cccc(C2CCOCC2)n1)C(C)(C)O.

What is the InChIKey of tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is WOVRDJBDJMWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O6S/c1-28(2,3)41-27(38)35-16-30(17-35)15-34(26(37)23-13-31-18-42-23)14-20(30)25(36)33-24(29(4,5)39)22-8-6-7-21(32-22)19-9-11-40-12-10-19/h6-8,13,18-20,24,39H,9-12,14-17H2,1-5H3,(H,33,36).

What are the key properties of tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 599.75 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-hydroxy-2-methyl-1-[6-(oxan-4-yl)-2-pyridinyl]propyl]carbamoyl]-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 174252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).