6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C51H77N11O16 — CID 23358392

About 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 23358392) has the molecular formula C51H77N11O16 and a molecular weight of 1100.24 g/mol. Its IUPAC name is 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 23358392
• Molecular Formula: C51H77N11O16
• Molecular Weight: 1100.24 g/mol
• Exact Mass: 1099.55
• IUPAC Name: 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C51H77N11O16/c1-5-27(2)42(50(76)56-28(3)43(69)55-29(4)44(70)60-38(25-31-14-18-33(64)19-15-31)48(74)59-37(51(77)78)11-7-9-23-53)62-49(75)39(26-41(67)68)61-46(72)35(10-6-8-22-52)58-47(73)36(20-21-40(65)66)57-45(71)34(54)24-30-12-16-32(63)17-13-30/h12-19,27-29,34-39,42,63-64H,5-11,20-26,52-54H2,1-4H3,(H,55,69)(H,56,76)(H,57,71)(H,58,73)(H,59,74)(H,60,70)(H,61,72)(H,62,75)(H,65,66)(H,67,68)(H,77,78)
• InChIKey: XHKKWAPUZXDFBE-UHFFFAOYSA-N
• XLogP: -2.14
• TPSA: 463.22 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.24
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 23358392) is 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is XHKKWAPUZXDFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N11O16/c1-5-27(2)42(50(76)56-28(3)43(69)55-29(4)44(70)60-38(25-31-14-18-33(64)19-15-31)48(74)59-37(51(77)78)11-7-9-23-53)62-49(75)39(26-41(67)68)61-46(72)35(10-6-8-22-52)58-47(73)36(20-21-40(65)66)57-45(71)34(54)24-30-12-16-32(63)17-13-30/h12-19,27-29,34-39,42,63-64H,5-11,20-26,52-54H2,1-4H3,(H,55,69)(H,56,76)(H,57,71)(H,58,73)(H,59,74)(H,60,70)(H,61,72)(H,62,75)(H,65,66)(H,67,68)(H,77,78).

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

6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 1100.24 g/mol, XLogP of -2.14, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[2-[2-[[2-[[2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 23358392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).