1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine

C33H36N4O4S — CID 57440347

About 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine

1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (PubChem CID 57440347) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
• PubChem CID: 57440347
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
• SMILES: NCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1
• InChI: InChI=1S/C33H36N4O4S/c34-23-25-14-12-24(13-15-25)20-30(33(39)36-18-6-7-19-36)35-32(38)22-31(27-9-2-1-3-10-27)37(42(40)41)29-17-16-26-8-4-5-11-28(26)21-29/h1-5,8-17,21,30-31H,6-7,18-20,22-23,34H2,(H,35,38)(H,40,41)
• InChIKey: IXCFBJWLFPFYIG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?

The IUPAC name of 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (CID 57440347) is 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

What is the SMILES notation for 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?

The canonical SMILES for 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is NCc1ccc(CC(NC(=O)CC(c2ccccc2)N(c2ccc3ccccc3c2)S(=O)O)C(=O)N2CCCC2)cc1.

What is the InChIKey of 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?

The InChIKey is IXCFBJWLFPFYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c34-23-25-14-12-24(13-15-25)20-30(33(39)36-18-6-7-19-36)35-32(38)22-31(27-9-2-1-3-10-27)37(42(40)41)29-17-16-26-8-4-5-11-28(26)21-29/h1-5,8-17,21,30-31H,6-7,18-20,22-23,34H2,(H,35,38)(H,40,41).

What are the key properties of 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine?

1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine has a molecular weight of 584.74 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(aminomethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is sourced from PubChem (CID 57440347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).