2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one

C31H34Cl2N6O2 — CID 69169840

About 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one

2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one (PubChem CID 69169840) has the molecular formula C31H34Cl2N6O2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
• PubChem CID: 69169840
• Molecular Formula: C31H34Cl2N6O2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.21
• IUPAC Name: 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCn2cncn2)CN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C31H34Cl2N6O2/c1-21-17-39(31(41)29(34)15-25-10-11-26(32)16-28(25)33)27(7-4-12-37-20-35-19-36-37)18-38(21)30(40)14-22-8-9-23-5-2-3-6-24(23)13-22/h2-3,5-6,8-11,13,16,19-21,27,29H,4,7,12,14-15,17-18,34H2,1H3/t21-,27+,29?/m1/s1
• InChIKey: SVMPJZUEEQLVKA-NCRCTHSQSA-N
• XLogP: 4.76
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one (CID 69169840) is 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCn2cncn2)CN1C(=O)Cc1ccc2ccccc2c1.

What is the InChIKey of 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?

The InChIKey is SVMPJZUEEQLVKA-NCRCTHSQSA-N. The full InChI is InChI=1S/C31H34Cl2N6O2/c1-21-17-39(31(41)29(34)15-25-10-11-26(32)16-28(25)33)27(7-4-12-37-20-35-19-36-37)18-38(21)30(40)14-22-8-9-23-5-2-3-6-24(23)13-22/h2-3,5-6,8-11,13,16,19-21,27,29H,4,7,12,14-15,17-18,34H2,1H3/t21-,27+,29?/m1/s1.

What are the key properties of 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one?

2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one has a molecular weight of 593.56 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-4-(2-naphthalen-2-ylacetyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 69169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).