3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid

C31H47N5O11 — CID 144538652

About 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid

3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid (PubChem CID 144538652) has the molecular formula C31H47N5O11 and a molecular weight of 665.74 g/mol. Its IUPAC name is 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid.

Molecular Properties

• Compound Name: 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid
• PubChem CID: 144538652
• Molecular Formula: C31H47N5O11
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.33
• IUPAC Name: 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid
• SMILES: CCCC1CCN(C(=O)c2cc(N)cc(C(=O)N3CCC(CCC(=O)O)CC3)c2)CC1.NC(=O)NC(CCC(=O)O)C(=O)O.O=CO
• InChI: InChI=1S/C24H35N3O4.C6H10N2O5.CH2O2/c1-2-3-17-6-10-26(11-7-17)23(30)19-14-20(16-21(25)15-19)24(31)27-12-8-18(9-13-27)4-5-22(28)29;7-6(13)8-3(5(11)12)1-2-4(9)10;2-1-3/h14-18H,2-13,25H2,1H3,(H,28,29);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13);1H,(H,2,3)
• InChIKey: JXQPZUBEMUJUFV-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 270.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid?

The IUPAC name of 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid (CID 144538652) is 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid.

What is the SMILES notation for 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid?

The canonical SMILES for 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid is CCCC1CCN(C(=O)c2cc(N)cc(C(=O)N3CCC(CCC(=O)O)CC3)c2)CC1.NC(=O)NC(CCC(=O)O)C(=O)O.O=CO.

What is the InChIKey of 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid?

The InChIKey is JXQPZUBEMUJUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.C6H10N2O5.CH2O2/c1-2-3-17-6-10-26(11-7-17)23(30)19-14-20(16-21(25)15-19)24(31)27-12-8-18(9-13-27)4-5-22(28)29;7-6(13)8-3(5(11)12)1-2-4(9)10;2-1-3/h14-18H,2-13,25H2,1H3,(H,28,29);3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13);1H,(H,2,3).

What are the key properties of 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid?

3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid has a molecular weight of 665.74 g/mol, XLogP of 2.31, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-amino-5-(4-propylpiperidine-1-carbonyl)benzoyl]piperidin-4-yl]propanoic acid;2-(carbamoylamino)pentanedioic acid;formic acid is sourced from PubChem (CID 144538652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).