[(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate

C28H28Cl2N2O4 — CID 87359870

About [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate

[(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate (PubChem CID 87359870) has the molecular formula C28H28Cl2N2O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate.

Molecular Properties

• Compound Name: [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate
• PubChem CID: 87359870
• Molecular Formula: C28H28Cl2N2O4
• Molecular Weight: 527.45 g/mol
• Exact Mass: 526.14
• IUPAC Name: [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate
• SMILES: CC(C)(Cc1ccc(Cl)cc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H28Cl2N2O4/c1-28(2,17-18-6-12-22(29)13-7-18)32-24(14-15-25(31)33)27(35)36-26(34)20-10-8-19(9-11-20)21-4-3-5-23(30)16-21/h3-13,16,24,32H,14-15,17H2,1-2H3,(H2,31,33)/t24-/m0/s1
• InChIKey: NOEVKRYLOVPHFD-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate?

The IUPAC name of [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate (CID 87359870) is [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate.

What is the SMILES notation for [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate?

The canonical SMILES for [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate is CC(C)(Cc1ccc(Cl)cc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2cccc(Cl)c2)cc1.

What is the InChIKey of [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate?

The InChIKey is NOEVKRYLOVPHFD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4/c1-28(2,17-18-6-12-22(29)13-7-18)32-24(14-15-25(31)33)27(35)36-26(34)20-10-8-19(9-11-20)21-4-3-5-23(30)16-21/h3-13,16,24,32H,14-15,17H2,1-2H3,(H2,31,33)/t24-/m0/s1.

What are the key properties of [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate?

[(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate has a molecular weight of 527.45 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoyl] 4-(3-chlorophenyl)benzoate is sourced from PubChem (CID 87359870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).