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

C30H37N5O7 — CID 149432266

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

[3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 149432266) has the molecular formula C30H37N5O7 and a molecular weight of 579.65 g/mol. Its IUPAC name is [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 149432266
• Molecular Formula: C30H37N5O7
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: CCOC(=O)[C@H](O)CNN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cc(C(C)=O)nn1COC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C30H37N5O7/c1-5-41-29(39)26(37)16-32-34(17-21-11-13-23(14-12-21)22-9-7-6-8-10-22)28(38)25-15-24(20(4)36)33-35(25)18-42-30(40)27(31)19(2)3/h6-15,19,26-27,32,37H,5,16-18,31H2,1-4H3/t26-,27+/m1/s1
• InChIKey: PPGRYBYECLZDOL-SXOMAYOGSA-N
• XLogP: 2.31
• TPSA: 166.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	2.31
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)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 149432266) is [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

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

The canonical SMILES for [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CCOC(=O)[C@H](O)CNN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1cc(C(C)=O)nn1COC(=O)[C@@H](N)C(C)C.

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

The InChIKey is PPGRYBYECLZDOL-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H37N5O7/c1-5-41-29(39)26(37)16-32-34(17-21-11-13-23(14-12-21)22-9-7-6-8-10-22)28(38)25-15-24(20(4)36)33-35(25)18-42-30(40)27(31)19(2)3/h6-15,19,26-27,32,37H,5,16-18,31H2,1-4H3/t26-,27+/m1/s1.

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

[3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 579.65 g/mol, XLogP of 2.31, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyl-5-[[[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]-[(4-phenylphenyl)methyl]carbamoyl]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 149432266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).