[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate

C32H41N5O7 — CID 129252988

About [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate

[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 129252988) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
• PubChem CID: 129252988
• Molecular Formula: C32H41N5O7
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.30
• IUPAC Name: [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate
• SMILES: CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OCC(C)C)n(COC(=O)C(N)C(C)C)n1
• InChI: InChI=1S/C32H41N5O7/c1-20(2)18-43-31(41)28(39)17-36(16-23-11-13-25(14-12-23)24-9-7-6-8-10-24)35-30(40)27-15-26(22(5)38)34-37(27)19-44-32(42)29(33)21(3)4/h6-15,20-21,28-29,39H,16-19,33H2,1-5H3,(H,35,40)/t28-,29?/m1/s1
• InChIKey: YQULSJZROVHWQE-FICMROCWSA-N
• XLogP: 2.94
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?

The IUPAC name of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate (CID 129252988) is [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate.

What is the SMILES notation for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?

The canonical SMILES for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate is CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)OCC(C)C)n(COC(=O)C(N)C(C)C)n1.

What is the InChIKey of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?

The InChIKey is YQULSJZROVHWQE-FICMROCWSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-20(2)18-43-31(41)28(39)17-36(16-23-11-13-25(14-12-23)24-9-7-6-8-10-24)35-30(40)27-15-26(22(5)38)34-37(27)19-44-32(42)29(33)21(3)4/h6-15,20-21,28-29,39H,16-19,33H2,1-5H3,(H,35,40)/t28-,29?/m1/s1.

What are the key properties of [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate?

[3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 607.71 g/mol, XLogP of 2.94, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-5-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)-3-oxopropyl]-[(4-phenylphenyl)methyl]amino]carbamoyl]pyrazol-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 129252988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).