5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide

C54H75N13O11 — CID 123971965

About 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide

5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide (PubChem CID 123971965) has the molecular formula C54H75N13O11 and a molecular weight of 1082.27 g/mol. Its IUPAC name is 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide
• PubChem CID: 123971965
• Molecular Formula: C54H75N13O11
• Molecular Weight: 1082.27 g/mol
• Exact Mass: 1081.57
• IUPAC Name: 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide
• SMILES: COc1ccc(NC(=O)C(CCCCN)NC(=O)c2cc(NC(=O)C(CCCCN)NC(=O)c3cccc(NC(=O)C(CCCCN)NC(=O)c4cc(NC(=O)C(N)CCCCN)ccc4OC)c3)ccc2O)cc1C(N)=O
• InChI: InChI=1S/C54H75N13O11/c1-77-45-22-19-35(30-38(45)47(60)69)64-54(76)42(16-5-9-26-57)66-49(71)37-29-34(18-21-44(37)68)63-52(74)41(15-4-8-25-56)65-48(70)32-12-11-13-33(28-32)62-53(75)43(17-6-10-27-58)67-50(72)39-31-36(20-23-46(39)78-2)61-51(73)40(59)14-3-7-24-55/h11-13,18-23,28-31,40-43,68H,3-10,14-17,24-27,55-59H2,1-2H3,(H2,60,69)(H,61,73)(H,62,75)(H,63,74)(H,64,76)(H,65,70)(H,66,71)(H,67,72)
• InChIKey: LTSZNUBLLDPJFZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 415.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.27
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide?

The IUPAC name of 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide (CID 123971965) is 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide.

What is the SMILES notation for 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide?

The canonical SMILES for 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide is COc1ccc(NC(=O)C(CCCCN)NC(=O)c2cc(NC(=O)C(CCCCN)NC(=O)c3cccc(NC(=O)C(CCCCN)NC(=O)c4cc(NC(=O)C(N)CCCCN)ccc4OC)c3)ccc2O)cc1C(N)=O.

What is the InChIKey of 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide?

The InChIKey is LTSZNUBLLDPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75N13O11/c1-77-45-22-19-35(30-38(45)47(60)69)64-54(76)42(16-5-9-26-57)66-49(71)37-29-34(18-21-44(37)68)63-52(74)41(15-4-8-25-56)65-48(70)32-12-11-13-33(28-32)62-53(75)43(17-6-10-27-58)67-50(72)39-31-36(20-23-46(39)78-2)61-51(73)40(59)14-3-7-24-55/h11-13,18-23,28-31,40-43,68H,3-10,14-17,24-27,55-59H2,1-2H3,(H2,60,69)(H,61,73)(H,62,75)(H,63,74)(H,64,76)(H,65,70)(H,66,71)(H,67,72).

What are the key properties of 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide?

5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide has a molecular weight of 1082.27 g/mol, XLogP of 2.50, 33 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-2-[[3-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]benzoyl]amino]hexanoyl]amino]-N-[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 123971965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).