acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate

C42H57BrF3N5O7 — CID 171498280

About acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate

acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate (PubChem CID 171498280) has the molecular formula C42H57BrF3N5O7 and a molecular weight of 880.84 g/mol. Its IUPAC name is acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate
• PubChem CID: 171498280
• Molecular Formula: C42H57BrF3N5O7
• Molecular Weight: 880.84 g/mol
• Exact Mass: 879.34
• IUPAC Name: acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate
• SMILES: C=CCNc1nc(CC)c(C[C@@H](C)C(C)CC)c(=O)n1-c1ccc(C(=O)N(C)C(=O)OC(C)OC(=O)C(N)C(C)C)cc1.CC=O.Cc1ccc(Br)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H47N5O6.C8H6BrF3.C2H4O/c1-10-17-34-31-35-26(12-3)25(18-21(7)20(6)11-2)29(39)37(31)24-15-13-23(14-16-24)28(38)36(9)32(41)43-22(8)42-30(40)27(33)19(4)5;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2-3/h10,13-16,19-22,27H,1,11-12,17-18,33H2,2-9H3,(H,34,35);2-4H,1H3;2H,1H3/t20?,21-,22?,27?;;/m1../s1
• InChIKey: PZXSVEGFKKQXIJ-LIWSJTGBSA-N
• XLogP: 8.68
• TPSA: 162.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.84
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate?

The IUPAC name of acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate (CID 171498280) is acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate.

What is the SMILES notation for acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate?

The canonical SMILES for acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate is C=CCNc1nc(CC)c(C[C@@H](C)C(C)CC)c(=O)n1-c1ccc(C(=O)N(C)C(=O)OC(C)OC(=O)C(N)C(C)C)cc1.CC=O.Cc1ccc(Br)c(C(F)(F)F)c1.

What is the InChIKey of acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate?

The InChIKey is PZXSVEGFKKQXIJ-LIWSJTGBSA-N. The full InChI is InChI=1S/C32H47N5O6.C8H6BrF3.C2H4O/c1-10-17-34-31-35-26(12-3)25(18-21(7)20(6)11-2)29(39)37(31)24-15-13-23(14-16-24)28(38)36(9)32(41)43-22(8)42-30(40)27(33)19(4)5;1-5-2-3-7(9)6(4-5)8(10,11)12;1-2-3/h10,13-16,19-22,27H,1,11-12,17-18,33H2,2-9H3,(H,34,35);2-4H,1H3;2H,1H3/t20?,21-,22?,27?;;/m1../s1.

What are the key properties of acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate?

acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate has a molecular weight of 880.84 g/mol, XLogP of 8.68, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;1-bromo-4-methyl-2-(trifluoromethyl)benzene;1-[[4-[5-[(2R)-2,3-dimethylpentyl]-4-ethyl-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]benzoyl]-methylcarbamoyl]oxyethyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 171498280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).