6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

C30H43N5O6 — CID 19954246

About 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (PubChem CID 19954246) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• PubChem CID: 19954246
• Molecular Formula: C30H43N5O6
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.32
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C30H43N5O6/c1-19(2)16-25(34-27(37)23(32)17-21-11-13-22(36)14-12-21)28(38)35-26(18-20-8-4-3-5-9-20)29(39)33-24(30(40)41)10-6-7-15-31/h3-5,8-9,11-14,19,23-26,36H,6-7,10,15-18,31-32H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41)
• InChIKey: CSLTZAGTJWHQSX-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 196.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid (CID 19954246) is 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

The InChIKey is CSLTZAGTJWHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-19(2)16-25(34-27(37)23(32)17-21-11-13-22(36)14-12-21)28(38)35-26(18-20-8-4-3-5-9-20)29(39)33-24(30(40)41)10-6-7-15-31/h3-5,8-9,11-14,19,23-26,36H,6-7,10,15-18,31-32H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H,40,41).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid has a molecular weight of 569.70 g/mol, XLogP of 1.22, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 19954246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).