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

C33H34ClN3O4S — CID 57440366

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

1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (PubChem CID 57440366) has the molecular formula C33H34ClN3O4S and a molecular weight of 604.17 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
• PubChem CID: 57440366
• Molecular Formula: C33H34ClN3O4S
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.20
• IUPAC Name: 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine
• SMILES: O=C(CC(c1ccccc1)N(c1ccc2ccccc2c1)S(=O)O)NC(Cc1ccc(CCl)cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C33H34ClN3O4S/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,6-7,18-20,22-23H2,(H,35,38)(H,40,41)
• InChIKey: WEXXGJFXDPSVKQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine (CID 57440366) is 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine.

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

The canonical SMILES for 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is O=C(CC(c1ccccc1)N(c1ccc2ccccc2c1)S(=O)O)NC(Cc1ccc(CCl)cc1)C(=O)N1CCCC1.

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

The InChIKey is WEXXGJFXDPSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4S/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,6-7,18-20,22-23H2,(H,35,38)(H,40,41).

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

1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine has a molecular weight of 604.17 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(chloromethyl)phenyl]-2-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine is sourced from PubChem (CID 57440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).