4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid

C38H59N7O5 — CID 175022278

About 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid

4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid (PubChem CID 175022278) has the molecular formula C38H59N7O5 and a molecular weight of 693.93 g/mol. Its IUPAC name is 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid
• PubChem CID: 175022278
• Molecular Formula: C38H59N7O5
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.46
• IUPAC Name: 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNCC(C)c1ccccc1)C(=O)NC(CCCCN)CN1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C38H59N7O5/c1-27(2)22-32(35(47)42-31(16-10-11-19-39)26-45-20-17-38(40,18-21-45)37(49)50)44-36(48)33(23-29-12-6-4-7-13-29)43-34(46)25-41-24-28(3)30-14-8-5-9-15-30/h4-9,12-15,27-28,31-33,41H,10-11,16-26,39-40H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)(H,49,50)
• InChIKey: RICYPSYCRLQSOH-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 191.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid (CID 175022278) is 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNCC(C)c1ccccc1)C(=O)NC(CCCCN)CN1CCC(N)(C(=O)O)CC1.

What is the InChIKey of 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid?

The InChIKey is RICYPSYCRLQSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N7O5/c1-27(2)22-32(35(47)42-31(16-10-11-19-39)26-45-20-17-38(40,18-21-45)37(49)50)44-36(48)33(23-29-12-6-4-7-13-29)43-34(46)25-41-24-28(3)30-14-8-5-9-15-30/h4-9,12-15,27-28,31-33,41H,10-11,16-26,39-40H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)(H,49,50).

What are the key properties of 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid?

4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid has a molecular weight of 693.93 g/mol, XLogP of 2.13, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).