2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid

C57H79N13O14 — CID 76733399

About 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid

2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid (PubChem CID 76733399) has the molecular formula C57H79N13O14 and a molecular weight of 1170.34 g/mol. Its IUPAC name is 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
• PubChem CID: 76733399
• Molecular Formula: C57H79N13O14
• Molecular Weight: 1170.34 g/mol
• Exact Mass: 1169.59
• IUPAC Name: 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
• SMILES: COc1ccc(NC(=O)C(N)CCCCN)cc1C(=O)NC(CCCCN)C(=O)Nc1ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc2ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc3ccc(OCC(=O)O)c(C(N)=O)c3)c2)c1
• InChI: InChI=1S/C57H79N13O14/c1-81-45-20-16-34(64-54(77)41(62)12-4-8-24-58)29-38(45)51(74)69-43(14-6-10-26-60)56(79)66-36-18-22-47(83-3)40(31-36)53(76)70-44(15-7-11-27-61)57(80)67-35-17-21-46(82-2)39(30-35)52(75)68-42(13-5-9-25-59)55(78)65-33-19-23-48(84-32-49(71)72)37(28-33)50(63)73/h16-23,28-31,41-44H,4-15,24-27,32,58-62H2,1-3H3,(H2,63,73)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,75)(H,69,74)(H,70,76)(H,71,72)
• InChIKey: JJFKCDSCBAFNOG-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 451.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.34
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?

The IUPAC name of 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid (CID 76733399) is 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid is COc1ccc(NC(=O)C(N)CCCCN)cc1C(=O)NC(CCCCN)C(=O)Nc1ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc2ccc(OC)c(C(=O)NC(CCCCN)C(=O)Nc3ccc(OCC(=O)O)c(C(N)=O)c3)c2)c1.

What is the InChIKey of 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?

The InChIKey is JJFKCDSCBAFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79N13O14/c1-81-45-20-16-34(64-54(77)41(62)12-4-8-24-58)29-38(45)51(74)69-43(14-6-10-26-60)56(79)66-36-18-22-47(83-3)40(31-36)53(76)70-44(15-7-11-27-61)57(80)67-35-17-21-46(82-2)39(30-35)52(75)68-42(13-5-9-25-59)55(78)65-33-19-23-48(84-32-49(71)72)37(28-33)50(63)73/h16-23,28-31,41-44H,4-15,24-27,32,58-62H2,1-3H3,(H2,63,73)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,75)(H,69,74)(H,70,76)(H,71,72).

What are the key properties of 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?

2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid has a molecular weight of 1170.34 g/mol, XLogP of 2.27, 37 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid is sourced from PubChem (CID 76733399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).