(2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C32H46N4O6 — CID 159037590

About (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 159037590) has the molecular formula C32H46N4O6 and a molecular weight of 582.74 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 159037590
• Molecular Formula: C32H46N4O6
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.34
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCN(C)CCOCC(=O)N[C@@H](CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C32H46N4O6/c1-5-36(4)18-19-42-22-29(37)33-26(17-16-24-12-8-6-9-13-24)30(38)34-27(20-23(2)3)31(39)35-28(32(40)41)21-25-14-10-7-11-15-25/h6-15,23,26-28H,5,16-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)/t26-,27?,28-/m0/s1
• InChIKey: JVQMBSIUMUDUHU-HSJPWVCISA-N
• XLogP: 2.42
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 159037590) is (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CCN(C)CCOCC(=O)N[C@@H](CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JVQMBSIUMUDUHU-HSJPWVCISA-N. The full InChI is InChI=1S/C32H46N4O6/c1-5-36(4)18-19-42-22-29(37)33-26(17-16-24-12-8-6-9-13-24)30(38)34-27(20-23(2)3)31(39)35-28(32(40)41)21-25-14-10-7-11-15-25/h6-15,23,26-28H,5,16-22H2,1-4H3,(H,33,37)(H,34,38)(H,35,39)(H,40,41)/t26-,27?,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 582.74 g/mol, XLogP of 2.42, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[2-[ethyl(methyl)amino]ethoxy]acetyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 159037590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).