4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid

C38H57N7O6 — CID 138528514

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

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (PubChem CID 138528514) has the molecular formula C38H57N7O6 and a molecular weight of 707.92 g/mol. Its IUPAC name is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• PubChem CID: 138528514
• Molecular Formula: C38H57N7O6
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.44
• IUPAC Name: 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
• InChI: InChI=1S/C38H57N7O6/c1-26(2)22-31(34(47)43-30(16-10-11-19-39)36(49)45-20-17-38(40,18-21-45)37(50)51)44-35(48)32(23-28-12-6-4-7-13-28)42-33(46)25-41-24-27(3)29-14-8-5-9-15-29/h4-9,12-15,26-27,30-32,41H,10-11,16-25,39-40H2,1-3H3,(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t27-,30+,31+,32?/m0/s1
• InChIKey: AYIXVIHRKYGICQ-SSMLTGEISA-N
• XLogP: 1.66
• TPSA: 208.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	1.66
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-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid (CID 138528514) is 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is CC(C)C[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1.

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

The InChIKey is AYIXVIHRKYGICQ-SSMLTGEISA-N. The full InChI is InChI=1S/C38H57N7O6/c1-26(2)22-31(34(47)43-30(16-10-11-19-39)36(49)45-20-17-38(40,18-21-45)37(50)51)44-35(48)32(23-28-12-6-4-7-13-28)42-33(46)25-41-24-27(3)29-14-8-5-9-15-29/h4-9,12-15,26-27,30-32,41H,10-11,16-25,39-40H2,1-3H3,(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t27-,30+,31+,32?/m0/s1.

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

4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid has a molecular weight of 707.92 g/mol, XLogP of 1.66, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 138528514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).