6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C22H34N6O6S — CID 22657356

About 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 22657356) has the molecular formula C22H34N6O6S and a molecular weight of 510.62 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 22657356
• Molecular Formula: C22H34N6O6S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.23
• IUPAC Name: 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H34N6O6S/c23-9-5-4-8-15(22(33)34)26-21(32)17(12-35)28-20(31)16(10-13-6-2-1-3-7-13)27-19(30)14(24)11-18(25)29/h1-3,6-7,14-17,35H,4-5,8-12,23-24H2,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: TUMIAXDJCAOYJZ-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 219.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	-1.97
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 22657356) is 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is TUMIAXDJCAOYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O6S/c23-9-5-4-8-15(22(33)34)26-21(32)17(12-35)28-20(31)16(10-13-6-2-1-3-7-13)27-19(30)14(24)11-18(25)29/h1-3,6-7,14-17,35H,4-5,8-12,23-24H2,(H2,25,29)(H,26,32)(H,27,30)(H,28,31)(H,33,34).

What are the key properties of 6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 510.62 g/mol, XLogP of -1.97, 16 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 22657356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).