(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid

C22H33N5O5 — CID 10138602

About (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 10138602) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 10138602
• Molecular Formula: C22H33N5O5
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.25
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C22H33N5O5/c23-11-5-4-9-17(22(31)32)26-19(28)14-25-20(29)18(13-15-7-2-1-3-8-15)27-21(30)16-10-6-12-24-16/h1-3,7-8,16-18,24H,4-6,9-14,23H2,(H,25,29)(H,26,28)(H,27,30)(H,31,32)/t16-,17-,18-/m0/s1
• InChIKey: VMILMCIMLLYNMB-BZSNNMDCSA-N
• XLogP: -0.72
• TPSA: 162.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	6
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)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid (CID 10138602) is (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is VMILMCIMLLYNMB-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H33N5O5/c23-11-5-4-9-17(22(31)32)26-19(28)14-25-20(29)18(13-15-7-2-1-3-8-15)27-21(30)16-10-6-12-24-16/h1-3,7-8,16-18,24H,4-6,9-14,23H2,(H,25,29)(H,26,28)(H,27,30)(H,31,32)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 447.54 g/mol, XLogP of -0.72, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 10138602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).