(2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid

C40H46BrF3N6O9 — CID 174232216

About (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (PubChem CID 174232216) has the molecular formula C40H46BrF3N6O9 and a molecular weight of 891.74 g/mol. Its IUPAC name is (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
• PubChem CID: 174232216
• Molecular Formula: C40H46BrF3N6O9
• Molecular Weight: 891.74 g/mol
• Exact Mass: 890.25
• IUPAC Name: (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
• SMILES: C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)OCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C(C)C)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C40H46BrF3N6O9/c1-10-22(4)45-36-46-30-19-48(33(52)25-13-16-29(41)28(18-25)40(42,43)44)23(5)17-27(30)34(53)50(36)26-14-11-24(12-15-26)32(51)47(9)37(56)58-20-49(31(21(2)3)35(54)55)38(57)59-39(6,7)8/h10-16,18,21-23,31H,1,17,19-20H2,2-9H3,(H,45,46)(H,54,55)/t22-,23+,31+/m0/s1
• InChIKey: BFSVVSGQYXQDPV-INEJIFKHSA-N
• XLogP: 7.10
• TPSA: 180.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.74
LogP ≤ 5	7.10
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 (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (CID 174232216) is (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid is C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)OCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)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 (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?

The InChIKey is BFSVVSGQYXQDPV-INEJIFKHSA-N. The full InChI is InChI=1S/C40H46BrF3N6O9/c1-10-22(4)45-36-46-30-19-48(33(52)25-13-16-29(41)28(18-25)40(42,43)44)23(5)17-27(30)34(53)50(36)26-14-11-24(12-15-26)32(51)47(9)37(56)58-20-49(31(21(2)3)35(54)55)38(57)59-39(6,7)8/h10-16,18,21-23,31H,1,17,19-20H2,2-9H3,(H,45,46)(H,54,55)/t22-,23+,31+/m0/s1.

What are the key properties of (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?

(2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 891.74 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[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]oxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 174232216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).