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

C31H36Cl2N8O2 — CID 69168701

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

2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one (PubChem CID 69168701) has the molecular formula C31H36Cl2N8O2 and a molecular weight of 623.59 g/mol. Its IUPAC name is 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
• PubChem CID: 69168701
• Molecular Formula: C31H36Cl2N8O2
• Molecular Weight: 623.59 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNc2nnn(C)n2)CN1C(=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C31H36Cl2N8O2/c1-20-18-41(30(43)28(34)16-24-11-12-25(32)17-27(24)33)26(8-5-13-35-31-36-38-39(2)37-31)19-40(20)29(42)15-21-9-10-22-6-3-4-7-23(22)14-21/h3-4,6-7,9-12,14,17,20,26,28H,5,8,13,15-16,18-19,34H2,1-2H3,(H,35,37)/t20-,26+,28?/m1/s1
• InChIKey: JVNLOLMVQNRXNJ-YUWRLMHASA-N
• XLogP: 4.10
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one (CID 69168701) is 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)C(N)Cc2ccc(Cl)cc2Cl)[C@@H](CCCNc2nnn(C)n2)CN1C(=O)Cc1ccc2ccccc2c1.

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

The InChIKey is JVNLOLMVQNRXNJ-YUWRLMHASA-N. The full InChI is InChI=1S/C31H36Cl2N8O2/c1-20-18-41(30(43)28(34)16-24-11-12-25(32)17-27(24)33)26(8-5-13-35-31-36-38-39(2)37-31)19-40(20)29(42)15-21-9-10-22-6-3-4-7-23(22)14-21/h3-4,6-7,9-12,14,17,20,26,28H,5,8,13,15-16,18-19,34H2,1-2H3,(H,35,37)/t20-,26+,28?/m1/s1.

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

2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 623.59 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(2,4-dichlorophenyl)-1-[(2S,5R)-5-methyl-2-[3-[(2-methyltetrazol-5-yl)amino]propyl]-4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 69168701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).