3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C34H32ClN5O5 — CID 23912976

About 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23912976) has the molecular formula C34H32ClN5O5 and a molecular weight of 626.11 g/mol. Its IUPAC name is 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 23912976
• Molecular Formula: C34H32ClN5O5
• Molecular Weight: 626.11 g/mol
• Exact Mass: 625.21
• IUPAC Name: 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccnc4)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1
• InChI: InChI=1S/C34H32ClN5O5/c1-22-7-9-23(10-8-22)28(20-31(41)42)37-33(44)25-11-12-30(29(19-25)38-32(43)24-4-2-6-27(35)18-24)39-14-16-40(17-15-39)34(45)26-5-3-13-36-21-26/h2-13,18-19,21,28H,14-17,20H2,1H3,(H,37,44)(H,38,43)(H,41,42)
• InChIKey: FRGWFEKIVPZOHN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23912976) is 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCN(C(=O)c4cccnc4)CC3)c(NC(=O)c3cccc(Cl)c3)c2)cc1.

What is the InChIKey of 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is FRGWFEKIVPZOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN5O5/c1-22-7-9-23(10-8-22)28(20-31(41)42)37-33(44)25-11-12-30(29(19-25)38-32(43)24-4-2-6-27(35)18-24)39-14-16-40(17-15-39)34(45)26-5-3-13-36-21-26/h2-13,18-19,21,28H,14-17,20H2,1H3,(H,37,44)(H,38,43)(H,41,42).

What are the key properties of 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 626.11 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23912976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).