2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

C31H42N6O2 — CID 11455369

About 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine

2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (PubChem CID 11455369) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• PubChem CID: 11455369
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
• SMILES: COc1ccc(C[C@@H](N)C(=O)N2C[C@@H](C)N(CCc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)cc1
• InChI: InChI=1S/C31H42N6O2/c1-22-20-37(30(38)29(32)19-23-10-13-28(39-2)14-11-23)27(8-5-16-35-31(33)34)21-36(22)17-15-24-9-12-25-6-3-4-7-26(25)18-24/h3-4,6-7,9-14,18,22,27,29H,5,8,15-17,19-21,32H2,1-2H3,(H4,33,34,35)/t22-,27+,29-/m1/s1
• InChIKey: NZMNIZBJTDETIU-KBKXWFDOSA-N
• XLogP: 2.92
• TPSA: 123.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine (CID 11455369) is 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is COc1ccc(C[C@@H](N)C(=O)N2C[C@@H](C)N(CCc3ccc4ccccc4c3)C[C@@H]2CCCN=C(N)N)cc1.

What is the InChIKey of 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

The InChIKey is NZMNIZBJTDETIU-KBKXWFDOSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-22-20-37(30(38)29(32)19-23-10-13-28(39-2)14-11-23)27(8-5-16-35-31(33)34)21-36(22)17-15-24-9-12-25-6-3-4-7-26(25)18-24/h3-4,6-7,9-14,18,22,27,29H,5,8,15-17,19-21,32H2,1-2H3,(H4,33,34,35)/t22-,27+,29-/m1/s1.

What are the key properties of 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine?

2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 530.72 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 11455369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).