3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

C31H36N6O5 — CID 23731620

About 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 23731620) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 23731620
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
• SMILES: CC(C)(C)CC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccncc2)CC1
• InChI: InChI=1S/C31H36N6O5/c1-31(2,3)19-27(38)37-15-13-36(14-16-37)26-7-6-22(17-25(26)35-29(41)21-8-11-32-12-9-21)30(42)34-24(18-28(39)40)23-5-4-10-33-20-23/h4-12,17,20,24H,13-16,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,39,40)
• InChIKey: MBBSGZPEUIKRGB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The IUPAC name of 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 23731620) is 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid.

What is the SMILES notation for 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The canonical SMILES for 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is CC(C)(C)CC(=O)N1CCN(c2ccc(C(=O)NC(CC(=O)O)c3cccnc3)cc2NC(=O)c2ccncc2)CC1.

What is the InChIKey of 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

The InChIKey is MBBSGZPEUIKRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(2,3)19-27(38)37-15-13-36(14-16-37)26-7-6-22(17-25(26)35-29(41)21-8-11-32-12-9-21)30(42)34-24(18-28(39)40)23-5-4-10-33-20-23/h4-12,17,20,24H,13-16,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,39,40).

What are the key properties of 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid?

3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 572.67 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-3-(pyridine-4-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 23731620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).