N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide

C57H80N12O13 — CID 123174702

About N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide

N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide (PubChem CID 123174702) has the molecular formula C57H80N12O13 and a molecular weight of 1141.34 g/mol. Its IUPAC name is N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide
• PubChem CID: 123174702
• Molecular Formula: C57H80N12O13
• Molecular Weight: 1141.34 g/mol
• Exact Mass: 1140.60
• IUPAC Name: N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide
• SMILES: COc1ccc(NC(=O)C(CCCCN)NC(=O)c2cc(NC(=O)C(CCCCN)NC(=O)c3cc(NC(=O)C(CCCCN)NC(=O)c4cc(NC(=O)C(N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)CO
• InChI: InChI=1S/C57H80N12O13/c1-79-47-21-17-34(29-38(47)46(71)33-70)64-55(76)43(14-6-10-26-59)67-52(73)40-31-36(19-23-49(40)81-3)66-57(78)45(16-8-12-28-61)69-53(74)41-32-37(20-24-50(41)82-4)65-56(77)44(15-7-11-27-60)68-51(72)39-30-35(18-22-48(39)80-2)63-54(75)42(62)13-5-9-25-58/h17-24,29-32,42-45,70H,5-16,25-28,33,58-62H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,73)(H,68,72)(H,69,74)
• InChIKey: TXCZPJOYSBSXAR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 408.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.34
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	13
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 N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide?

The IUPAC name of N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide (CID 123174702) is N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide.

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

The canonical SMILES for N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide is COc1ccc(NC(=O)C(CCCCN)NC(=O)c2cc(NC(=O)C(CCCCN)NC(=O)c3cc(NC(=O)C(CCCCN)NC(=O)c4cc(NC(=O)C(N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)CO.

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

The InChIKey is TXCZPJOYSBSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N12O13/c1-79-47-21-17-34(29-38(47)46(71)33-70)64-55(76)43(14-6-10-26-59)67-52(73)40-31-36(19-23-49(40)81-3)66-57(78)45(16-8-12-28-61)69-53(74)41-32-37(20-24-50(41)82-4)65-56(77)44(15-7-11-27-60)68-51(72)39-30-35(18-22-48(39)80-2)63-54(75)42(62)13-5-9-25-58/h17-24,29-32,42-45,70H,5-16,25-28,33,58-62H2,1-4H3,(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,73)(H,68,72)(H,69,74).

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

N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide has a molecular weight of 1141.34 g/mol, XLogP of 2.89, 36 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide is sourced from PubChem (CID 123174702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).