tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate

C32H38BrN5O4S — CID 68900170

About tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate (PubChem CID 68900170) has the molecular formula C32H38BrN5O4S and a molecular weight of 668.66 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
• PubChem CID: 68900170
• Molecular Formula: C32H38BrN5O4S
• Molecular Weight: 668.66 g/mol
• Exact Mass: 667.18
• IUPAC Name: tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate
• SMILES: Cc1nsc2nc(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12
• InChI: InChI=1S/C32H38BrN5O4S/c1-20(2)26(27-35-28-25(21(3)36-43-28)30(40)38(27)19-22-11-8-7-9-12-22)37(29(39)23-13-15-24(33)16-14-23)18-10-17-34-31(41)42-32(4,5)6/h7-9,11-16,20,26H,10,17-19H2,1-6H3,(H,34,41)
• InChIKey: BCZMDWJBWJQRJM-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate (CID 68900170) is tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate is Cc1nsc2nc(C(C(C)C)N(CCCNC(=O)OC(C)(C)C)C(=O)c3ccc(Br)cc3)n(Cc3ccccc3)c(=O)c12.

What is the InChIKey of tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate?

The InChIKey is BCZMDWJBWJQRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN5O4S/c1-20(2)26(27-35-28-25(21(3)36-43-28)30(40)38(27)19-22-11-8-7-9-12-22)37(29(39)23-13-15-24(33)16-14-23)18-10-17-34-31(41)42-32(4,5)6/h7-9,11-16,20,26H,10,17-19H2,1-6H3,(H,34,41).

What are the key properties of tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate?

tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate has a molecular weight of 668.66 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-(4-bromobenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 68900170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).