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

C31H35N7O4 — CID 22942227

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

methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 22942227) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate
• PubChem CID: 22942227
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate
• SMILES: CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(=O)OC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H35N7O4/c1-4-5-12-27-32-20(2)25(18-28(39)37-17-8-11-26(37)31(41)42-3)30(40)38(27)19-21-13-15-22(16-14-21)23-9-6-7-10-24(23)29-33-35-36-34-29/h6-7,9-10,13-16,26H,4-5,8,11-12,17-19H2,1-3H3,(H,33,34,35,36)/t26-/m0/s1
• InChIKey: ZESJWRQEKWRHME-SANMLTNESA-N
• XLogP: 3.50
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate (CID 22942227) is methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate.

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

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

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

The InChIKey is ZESJWRQEKWRHME-SANMLTNESA-N. The full InChI is InChI=1S/C31H35N7O4/c1-4-5-12-27-32-20(2)25(18-28(39)37-17-8-11-26(37)31(41)42-3)30(40)38(27)19-21-13-15-22(16-14-21)23-9-6-7-10-24(23)29-33-35-36-34-29/h6-7,9-10,13-16,26H,4-5,8,11-12,17-19H2,1-3H3,(H,33,34,35,36)/t26-/m0/s1.

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

methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 569.67 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22942227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).