2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid

C43H47N3O5 — CID 68665139

About 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid

2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid (PubChem CID 68665139) has the molecular formula C43H47N3O5 and a molecular weight of 685.87 g/mol. Its IUPAC name is 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
• PubChem CID: 68665139
• Molecular Formula: C43H47N3O5
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.35
• IUPAC Name: 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid
• SMILES: CCC(Cc1cc(OC)c(OC)c(-n2c(C)cc(C(=O)N3CCN(Cc4ccccc4)C[C@H]3Cc3ccccc3)c2-c2ccccc2)c1)C(=O)O
• InChI: InChI=1S/C43H47N3O5/c1-5-34(43(48)49)24-33-26-38(41(51-4)39(27-33)50-3)46-30(2)23-37(40(46)35-19-13-8-14-20-35)42(47)45-22-21-44(28-32-17-11-7-12-18-32)29-36(45)25-31-15-9-6-10-16-31/h6-20,23,26-27,34,36H,5,21-22,24-25,28-29H2,1-4H3,(H,48,49)/t34?,36-/m1/s1
• InChIKey: QYIHHZWZBINXPX-RFSJIHGVSA-N
• XLogP: 7.69
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid?

The IUPAC name of 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid (CID 68665139) is 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid.

What is the SMILES notation for 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid?

The canonical SMILES for 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid is CCC(Cc1cc(OC)c(OC)c(-n2c(C)cc(C(=O)N3CCN(Cc4ccccc4)C[C@H]3Cc3ccccc3)c2-c2ccccc2)c1)C(=O)O.

What is the InChIKey of 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid?

The InChIKey is QYIHHZWZBINXPX-RFSJIHGVSA-N. The full InChI is InChI=1S/C43H47N3O5/c1-5-34(43(48)49)24-33-26-38(41(51-4)39(27-33)50-3)46-30(2)23-37(40(46)35-19-13-8-14-20-35)42(47)45-22-21-44(28-32-17-11-7-12-18-32)29-36(45)25-31-15-9-6-10-16-31/h6-20,23,26-27,34,36H,5,21-22,24-25,28-29H2,1-4H3,(H,48,49)/t34?,36-/m1/s1.

What are the key properties of 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid?

2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid has a molecular weight of 685.87 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]-4,5-dimethoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 68665139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).