2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

C37H44N6O2 — CID 143412473

About 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (PubChem CID 143412473) has the molecular formula C37H44N6O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 143412473
• Molecular Formula: C37H44N6O2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.35
• IUPAC Name: 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• SMILES: C=CCCC1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)C(CCCN=C(N)N)CN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C37H44N6O2/c1-2-3-13-32-25-43(36(45)34(38)22-26-15-17-28-9-4-6-11-30(28)20-26)33(14-8-19-41-37(39)40)24-42(32)35(44)23-27-16-18-29-10-5-7-12-31(29)21-27/h2,4-7,9-12,15-18,20-21,32-34H,1,3,8,13-14,19,22-25,38H2,(H4,39,40,41)/t32?,33?,34-/m1/s1
• InChIKey: NNWSTTKDALJKOD-NGYOKKRJSA-N
• XLogP: 4.53
• TPSA: 131.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (CID 143412473) is 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is C=CCCC1CN(C(=O)[C@H](N)Cc2ccc3ccccc3c2)C(CCCN=C(N)N)CN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is NNWSTTKDALJKOD-NGYOKKRJSA-N. The full InChI is InChI=1S/C37H44N6O2/c1-2-3-13-32-25-43(36(45)34(38)22-26-15-17-28-9-4-6-11-30(28)20-26)33(14-8-19-41-37(39)40)24-42(32)35(44)23-27-16-18-29-10-5-7-12-31(29)21-27/h2,4-7,9-12,15-18,20-21,32-34H,1,3,8,13-14,19,22-25,38H2,(H4,39,40,41)/t32?,33?,34-/m1/s1.

What are the key properties of 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 604.80 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 143412473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).