[(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate

C36H40BrF3N6O7 — CID 171498274

About [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate

[(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 171498274) has the molecular formula C36H40BrF3N6O7 and a molecular weight of 805.65 g/mol. Its IUPAC name is [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 171498274
• Molecular Formula: C36H40BrF3N6O7
• Molecular Weight: 805.65 g/mol
• Exact Mass: 804.21
• IUPAC Name: [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate
• SMILES: C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)O[C@H](C)OC(=O)[C@@H](N)C(C)C)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C36H40BrF3N6O7/c1-8-19(4)42-34-43-28-17-45(31(48)23-11-14-27(37)26(16-23)36(38,39)40)20(5)15-25(28)32(49)46(34)24-12-9-22(10-13-24)30(47)44(7)35(51)53-21(6)52-33(50)29(41)18(2)3/h8-14,16,18-21,29H,1,15,17,41H2,2-7H3,(H,42,43)/t19-,20+,21+,29-/m0/s1
• InChIKey: NFKWIKDKHIGVCB-YZATWNOGSA-N
• XLogP: 5.67
• TPSA: 166.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate (CID 171498274) is [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate is C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)O[C@H](C)OC(=O)[C@@H](N)C(C)C)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is NFKWIKDKHIGVCB-YZATWNOGSA-N. The full InChI is InChI=1S/C36H40BrF3N6O7/c1-8-19(4)42-34-43-28-17-45(31(48)23-11-14-27(37)26(16-23)36(38,39)40)20(5)15-25(28)32(49)46(34)24-12-9-22(10-13-24)30(47)44(7)35(51)53-21(6)52-33(50)29(41)18(2)3/h8-14,16,18-21,29H,1,15,17,41H2,2-7H3,(H,42,43)/t19-,20+,21+,29-/m0/s1.

What are the key properties of [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate?

[(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 805.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-methylcarbamoyl]oxyethyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 171498274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).