2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

C40H39Cl2N5O2 — CID 12000824

About 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine

2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (PubChem CID 12000824) has the molecular formula C40H39Cl2N5O2 and a molecular weight of 692.69 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 12000824
• Molecular Formula: C40H39Cl2N5O2
• Molecular Weight: 692.69 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C40H39Cl2N5O2/c41-36-18-17-32(24-37(36)42)31-12-6-13-33(23-31)39(49)47-26-35(21-27-8-2-1-3-9-27)46(25-34(47)14-7-19-45-40(43)44)38(48)22-28-15-16-29-10-4-5-11-30(29)20-28/h1-6,8-13,15-18,20,23-24,34-35H,7,14,19,21-22,25-26H2,(H4,43,44,45)/t34-,35+/m0/s1
• InChIKey: PWFRJXZJOKGJJF-OIDHKYIRSA-N
• XLogP: 7.37
• TPSA: 105.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine (CID 12000824) is 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)CN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1.

What is the InChIKey of 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is PWFRJXZJOKGJJF-OIDHKYIRSA-N. The full InChI is InChI=1S/C40H39Cl2N5O2/c41-36-18-17-32(24-37(36)42)31-12-6-13-33(23-31)39(49)47-26-35(21-27-8-2-1-3-9-27)46(25-34(47)14-7-19-45-40(43)44)38(48)22-28-15-16-29-10-4-5-11-30(29)20-28/h1-6,8-13,15-18,20,23-24,34-35H,7,14,19,21-22,25-26H2,(H4,43,44,45)/t34-,35+/m0/s1.

What are the key properties of 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine?

2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 692.69 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 12000824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).