(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-carboxamide

C30H34N8O3 — CID 22942226

About (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-carboxamide

(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-carboxamide (PubChem CID 22942226) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is (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-carboxamide.

Molecular Properties

• Compound Name: (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-carboxamide
• PubChem CID: 22942226
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: (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-carboxamide
• SMILES: CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H34N8O3/c1-3-4-11-26-32-19(2)24(17-27(39)37-16-7-10-25(37)28(31)40)30(41)38(26)18-20-12-14-21(15-13-20)22-8-5-6-9-23(22)29-33-35-36-34-29/h5-6,8-9,12-15,25H,3-4,7,10-11,16-18H2,1-2H3,(H2,31,40)(H,33,34,35,36)/t25-/m0/s1
• InChIKey: ZAGKVAUELHCUBW-VWLOTQADSA-N
• XLogP: 2.81
• TPSA: 152.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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-carboxamide?

The IUPAC name of (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-carboxamide (CID 22942226) is (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-carboxamide.

What is the SMILES notation for (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-carboxamide?

The canonical SMILES for (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-carboxamide is CCCCc1nc(C)c(CC(=O)N2CCC[C@H]2C(N)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (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-carboxamide?

The InChIKey is ZAGKVAUELHCUBW-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-3-4-11-26-32-19(2)24(17-27(39)37-16-7-10-25(37)28(31)40)30(41)38(26)18-20-12-14-21(15-13-20)22-8-5-6-9-23(22)29-33-35-36-34-29/h5-6,8-9,12-15,25H,3-4,7,10-11,16-18H2,1-2H3,(H2,31,40)(H,33,34,35,36)/t25-/m0/s1.

What are the key properties of (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-carboxamide?

(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-carboxamide has a molecular weight of 554.66 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxamide is sourced from PubChem (CID 22942226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).