methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate

C32H37N7O4 — CID 22942224

About methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 22942224) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 22942224
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CCCCc1nc(C)c(CCC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H37N7O4/c1-4-5-12-28-33-21(2)24(17-18-29(40)38-19-8-11-27(38)32(42)43-3)31(41)39(28)20-22-13-15-23(16-14-22)25-9-6-7-10-26(25)30-34-36-37-35-30/h6-7,9-10,13-16,27H,4-5,8,11-12,17-20H2,1-3H3,(H,34,35,36,37)/t27-/m0/s1
• InChIKey: QZGXBHDAIRJIOA-MHZLTWQESA-N
• XLogP: 3.89
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate (CID 22942224) is methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate is CCCCc1nc(C)c(CCC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is QZGXBHDAIRJIOA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H37N7O4/c1-4-5-12-28-33-21(2)24(17-18-29(40)38-19-8-11-27(38)32(42)43-3)31(41)39(28)20-22-13-15-23(16-14-22)25-9-6-7-10-26(25)30-34-36-37-35-30/h6-7,9-10,13-16,27H,4-5,8,11-12,17-20H2,1-3H3,(H,34,35,36,37)/t27-/m0/s1.

What are the key properties of methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[3-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22942224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).