2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid

C29H45N4O7P — CID 54426323

About 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid

2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid (PubChem CID 54426323) has the molecular formula C29H45N4O7P and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid
• PubChem CID: 54426323
• Molecular Formula: C29H45N4O7P
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.30
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCP(=O)(O)CN(C(=O)CCCc1ccccc1)[C@H](C=O)CC(C)C
• InChI: InChI=1S/C29H45N4O7P/c1-21(2)18-25(19-34)33(27(36)14-8-12-24-10-6-5-7-11-24)20-41(39,40)17-15-30-28(37)22(3)31-29(38)26-13-9-16-32(26)23(4)35/h5-7,10-11,19,21-22,25-26H,8-9,12-18,20H2,1-4H3,(H,30,37)(H,31,38)(H,39,40)/t22-,25-,26-/m0/s1
• InChIKey: BLXXAPNLGXFBBG-HRNNMHKYSA-N
• XLogP: 2.31
• TPSA: 153.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid (CID 54426323) is 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCCP(=O)(O)CN(C(=O)CCCc1ccccc1)[C@H](C=O)CC(C)C.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid?

The InChIKey is BLXXAPNLGXFBBG-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H45N4O7P/c1-21(2)18-25(19-34)33(27(36)14-8-12-24-10-6-5-7-11-24)20-41(39,40)17-15-30-28(37)22(3)31-29(38)26-13-9-16-32(26)23(4)35/h5-7,10-11,19,21-22,25-26H,8-9,12-18,20H2,1-4H3,(H,30,37)(H,31,38)(H,39,40)/t22-,25-,26-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid?

2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid has a molecular weight of 592.67 g/mol, XLogP of 2.31, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]propanoyl]amino]ethyl-[[[(2S)-4-methyl-1-oxopentan-2-yl]-(4-phenylbutanoyl)amino]methyl]phosphinic acid is sourced from PubChem (CID 54426323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).