1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid

C32H40N4O3 — CID 134817165

About 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid

1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid (PubChem CID 134817165) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid
• PubChem CID: 134817165
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid
• SMILES: C[C@H](N[C@@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C32H40N4O3/c1-23(29-9-4-7-24-6-2-3-8-30(24)29)34-27-16-21-36(22-27)28-12-10-25(11-13-28)31(37)33-17-5-18-35-19-14-26(15-20-35)32(38)39/h2-4,6-13,23,26-27,34H,5,14-22H2,1H3,(H,33,37)(H,38,39)/t23-,27+/m0/s1
• InChIKey: HBTVUVNVTSSIHP-WNCULLNHSA-N
• XLogP: 4.69
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid (CID 134817165) is 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid is C[C@H](N[C@@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12.

What is the InChIKey of 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid?

The InChIKey is HBTVUVNVTSSIHP-WNCULLNHSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-23(29-9-4-7-24-6-2-3-8-30(24)29)34-27-16-21-36(22-27)28-12-10-25(11-13-28)31(37)33-17-5-18-35-19-14-26(15-20-35)32(38)39/h2-4,6-13,23,26-27,34H,5,14-22H2,1H3,(H,33,37)(H,38,39)/t23-,27+/m0/s1.

What are the key properties of 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid?

1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid has a molecular weight of 528.70 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[(3R)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134817165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).