(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide

C17H34BrN5O4 — CID 67743850

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide (PubChem CID 67743850) has the molecular formula C17H34BrN5O4 and a molecular weight of 452.39 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
• PubChem CID: 67743850
• Molecular Formula: C17H34BrN5O4
• Molecular Weight: 452.39 g/mol
• Exact Mass: 451.18
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
• SMILES: Br.NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C17H33N5O4.BrH/c18-9-3-1-6-13(21-15(23)12-8-5-11-20-12)16(24)22-14(17(25)26)7-2-4-10-19;/h12-14,20H,1-11,18-19H2,(H,21,23)(H,22,24)(H,25,26);1H/t12-,13-,14-;/m0./s1
• InChIKey: GEIICSVSHGMADR-JKBZPBJLSA-N
• XLogP: -0.37
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.39
LogP ≤ 5	-0.37
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-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide (CID 67743850) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide is Br.NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide?

The InChIKey is GEIICSVSHGMADR-JKBZPBJLSA-N. The full InChI is InChI=1S/C17H33N5O4.BrH/c18-9-3-1-6-13(21-15(23)12-8-5-11-20-12)16(24)22-14(17(25)26)7-2-4-10-19;/h12-14,20H,1-11,18-19H2,(H,21,23)(H,22,24)(H,25,26);1H/t12-,13-,14-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide has a molecular weight of 452.39 g/mol, XLogP of -0.37, 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-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide is sourced from PubChem (CID 67743850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).