(2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide

C28H40BrN3O4S2 — CID 18652082

About (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide

(2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide (PubChem CID 18652082) has the molecular formula C28H40BrN3O4S2 and a molecular weight of 626.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide
• PubChem CID: 18652082
• Molecular Formula: C28H40BrN3O4S2
• Molecular Weight: 626.68 g/mol
• Exact Mass: 625.16
• IUPAC Name: (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide
• SMILES: Br.CC(C)(CSCc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C28H39N3O4S2.BrH/c1-28(2,20-37-18-22-13-7-4-8-14-22)27(35)31-24(19-36-17-21-11-5-3-6-12-21)25(32)30-23(26(33)34)15-9-10-16-29;/h3-8,11-14,23-24H,9-10,15-20,29H2,1-2H3,(H,30,32)(H,31,35)(H,33,34);1H/t23-,24-;/m0./s1
• InChIKey: LAIKGPUPOKTKTK-UKOKCHKQSA-N
• XLogP: 4.64
• TPSA: 121.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
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-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide (CID 18652082) is (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide is Br.CC(C)(CSCc1ccccc1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide?

The InChIKey is LAIKGPUPOKTKTK-UKOKCHKQSA-N. The full InChI is InChI=1S/C28H39N3O4S2.BrH/c1-28(2,20-37-18-22-13-7-4-8-14-22)27(35)31-24(19-36-17-21-11-5-3-6-12-21)25(32)30-23(26(33)34)15-9-10-16-29;/h3-8,11-14,23-24H,9-10,15-20,29H2,1-2H3,(H,30,32)(H,31,35)(H,33,34);1H/t23-,24-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide?

(2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide has a molecular weight of 626.68 g/mol, XLogP of 4.64, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-3-benzylsulfanyl-2-[(3-benzylsulfanyl-2,2-dimethylpropanoyl)amino]propanoyl]amino]hexanoic acid;hydrobromide is sourced from PubChem (CID 18652082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).