3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

C36H38N6O4 — CID 23906318

About 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 23906318) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
• PubChem CID: 23906318
• Molecular Formula: C36H38N6O4
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.30
• IUPAC Name: 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
• SMILES: O=C(O)CCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1
• InChI: InChI=1S/C36H38N6O4/c43-34(44)14-17-42(36(46)30-10-5-15-37-24-30)25-26-6-3-9-28(22-26)29-12-13-32(31(23-29)39-35(45)27-7-4-8-27)40-18-20-41(21-19-40)33-11-1-2-16-38-33/h1-3,5-6,9-13,15-16,22-24,27H,4,7-8,14,17-21,25H2,(H,39,45)(H,43,44)
• InChIKey: MZKKLHBDTQIAPB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (CID 23906318) is 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCN(c4ccccn4)CC3)c(NC(=O)C3CCC3)c2)c1)C(=O)c1cccnc1.

What is the InChIKey of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?

The InChIKey is MZKKLHBDTQIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c43-34(44)14-17-42(36(46)30-10-5-15-37-24-30)25-26-6-3-9-28(22-26)29-12-13-32(31(23-29)39-35(45)27-7-4-8-27)40-18-20-41(21-19-40)33-11-1-2-16-38-33/h1-3,5-6,9-13,15-16,22-24,27H,4,7-8,14,17-21,25H2,(H,39,45)(H,43,44).

What are the key properties of 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?

3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 618.74 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 23906318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).