6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C29H47N7O8 — CID 23349691

About 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 23349691) has the molecular formula C29H47N7O8 and a molecular weight of 621.74 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 23349691
• Molecular Formula: C29H47N7O8
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.35
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C29H47N7O8/c1-4-16(2)24(36-25(39)17(3)33-26(40)20(31)15-18-8-10-19(37)11-9-18)28(42)34-21(12-13-23(32)38)27(41)35-22(29(43)44)7-5-6-14-30/h8-11,16-17,20-22,24,37H,4-7,12-15,30-31H2,1-3H3,(H2,32,38)(H,33,40)(H,34,42)(H,35,41)(H,36,39)(H,43,44)
• InChIKey: ISZPNAUIQCKYNI-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 23349691) is 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is ISZPNAUIQCKYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N7O8/c1-4-16(2)24(36-25(39)17(3)33-26(40)20(31)15-18-8-10-19(37)11-9-18)28(42)34-21(12-13-23(32)38)27(41)35-22(29(43)44)7-5-6-14-30/h8-11,16-17,20-22,24,37H,4-7,12-15,30-31H2,1-3H3,(H2,32,38)(H,33,40)(H,34,42)(H,35,41)(H,36,39)(H,43,44).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 621.74 g/mol, XLogP of -1.25, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 23349691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).