(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

C27H47N7O5 — CID 175735177

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 175735177) has the molecular formula C27H47N7O5 and a molecular weight of 549.72 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 175735177
• Molecular Formula: C27H47N7O5
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.36
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H47N7O5/c28-15-7-4-12-21(32-24(35)20(31)18-19-10-2-1-3-11-19)25(36)33-22(13-5-8-16-29)26(37)34-23(27(38)39)14-6-9-17-30/h1-3,10-11,20-23H,4-9,12-18,28-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t20-,21-,22-,23-/m0/s1
• InChIKey: SBVOLSLPWCLROY-MLCQCVOFSA-N
• XLogP: -0.52
• TPSA: 228.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	8
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 (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 175735177) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is SBVOLSLPWCLROY-MLCQCVOFSA-N. The full InChI is InChI=1S/C27H47N7O5/c28-15-7-4-12-21(32-24(35)20(31)18-19-10-2-1-3-11-19)25(36)33-22(13-5-8-16-29)26(37)34-23(27(38)39)14-6-9-17-30/h1-3,10-11,20-23H,4-9,12-18,28-31H2,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 549.72 g/mol, XLogP of -0.52, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 175735177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).