2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

C35H42N4O3 — CID 69168710

About 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one

2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (PubChem CID 69168710) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
• PubChem CID: 69168710
• Molecular Formula: C35H42N4O3
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.33
• IUPAC Name: 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
• SMILES: C[C@@H]1CN(C(=O)C(N)Cc2ccc3ccccc3c2)[C@@H](CCCCO)CN1C(=O)C(N)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C35H42N4O3/c1-24-22-39(35(42)33(37)21-26-14-16-28-9-3-5-11-30(28)19-26)31(12-6-7-17-40)23-38(24)34(41)32(36)20-25-13-15-27-8-2-4-10-29(27)18-25/h2-5,8-11,13-16,18-19,24,31-33,40H,6-7,12,17,20-23,36-37H2,1H3/t24-,31+,32?,33?/m1/s1
• InChIKey: USZNXGFZTIYKJM-XTUXPLRBSA-N
• XLogP: 4.02
• TPSA: 112.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?

The IUPAC name of 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one (CID 69168710) is 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one.

What is the SMILES notation for 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?

The canonical SMILES for 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is C[C@@H]1CN(C(=O)C(N)Cc2ccc3ccccc3c2)[C@@H](CCCCO)CN1C(=O)C(N)Cc1ccc2ccccc2c1.

What is the InChIKey of 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?

The InChIKey is USZNXGFZTIYKJM-XTUXPLRBSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-24-22-39(35(42)33(37)21-26-14-16-28-9-3-5-11-30(28)19-26)31(12-6-7-17-40)23-38(24)34(41)32(36)20-25-13-15-27-8-2-4-10-29(27)18-25/h2-5,8-11,13-16,18-19,24,31-33,40H,6-7,12,17,20-23,36-37H2,1H3/t24-,31+,32?,33?/m1/s1.

What are the key properties of 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one?

2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one has a molecular weight of 566.75 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one is sourced from PubChem (CID 69168710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).