tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate

C29H33BrN4O4S — CID 163820602

About tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate

tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate (PubChem CID 163820602) has the molecular formula C29H33BrN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate
• PubChem CID: 163820602
• Molecular Formula: C29H33BrN4O4S
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.14
• IUPAC Name: tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate
• SMILES: C[C@@H](NC(=O)/C(Cc1ccc(-c2ncc(Br)cn2)cc1)=N\C(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H33BrN4O4S/c1-17(27(37)38-29(5,6)7)33-25(35)21(34-26(36)22-12-13-23(39-22)28(2,3)4)14-18-8-10-19(11-9-18)24-31-15-20(30)16-32-24/h8-13,15-17H,14H2,1-7H3,(H,33,35)/b34-21-/t17-/m1/s1
• InChIKey: NVBHNYPQIHWXAL-RWKAGQPPSA-N
• XLogP: 5.94
• TPSA: 110.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate?

The IUPAC name of tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate (CID 163820602) is tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate?

The canonical SMILES for tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate is C[C@@H](NC(=O)/C(Cc1ccc(-c2ncc(Br)cn2)cc1)=N\C(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate?

The InChIKey is NVBHNYPQIHWXAL-RWKAGQPPSA-N. The full InChI is InChI=1S/C29H33BrN4O4S/c1-17(27(37)38-29(5,6)7)33-25(35)21(34-26(36)22-12-13-23(39-22)28(2,3)4)14-18-8-10-19(11-9-18)24-31-15-20(30)16-32-24/h8-13,15-17H,14H2,1-7H3,(H,33,35)/b34-21-/t17-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate?

tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate has a molecular weight of 613.58 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(5-tert-butylthiophene-2-carbonyl)iminopropanoyl]amino]propanoate is sourced from PubChem (CID 163820602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).