6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C23H36N6O6S — CID 18482046

About 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 18482046) has the molecular formula C23H36N6O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 18482046
• Molecular Formula: C23H36N6O6S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.24
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C23H36N6O6S/c24-11-5-4-8-16(23(34)35)27-22(33)18(13-36)29-21(32)17(12-14-6-2-1-3-7-14)28-20(31)15(25)9-10-19(26)30/h1-3,6-7,15-18,36H,4-5,8-13,24-25H2,(H2,26,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35)
• InChIKey: BZJNMZQOQOTNOL-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 18482046) is 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is BZJNMZQOQOTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O6S/c24-11-5-4-8-16(23(34)35)27-22(33)18(13-36)29-21(32)17(12-14-6-2-1-3-7-14)28-20(31)15(25)9-10-19(26)30/h1-3,6-7,15-18,36H,4-5,8-13,24-25H2,(H2,26,30)(H,27,33)(H,28,31)(H,29,32)(H,34,35).

What are the key properties of 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 524.64 g/mol, XLogP of -1.58, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18482046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).