6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

C64H95N13O14 — CID 159169037

About 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide

6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (PubChem CID 159169037) has the molecular formula C64H95N13O14 and a molecular weight of 1270.54 g/mol. Its IUPAC name is 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
• PubChem CID: 159169037
• Molecular Formula: C64H95N13O14
• Molecular Weight: 1270.54 g/mol
• Exact Mass: 1269.71
• IUPAC Name: 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
• SMILES: CC(=O)NCCCCCC(=O)O.COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C
• InChI: InChI=1S/C56H80N12O11.C8H15NO3/c1-34-30-35(18-22-46(34)76-2)63-54(73)43(15-7-11-27-58)66-51(70)40-32-37(20-24-48(40)78-4)65-56(75)45(17-9-13-29-60)68-52(71)41-33-38(21-25-49(41)79-5)64-55(74)44(16-8-12-28-59)67-50(69)39-31-36(19-23-47(39)77-3)62-53(72)42(61)14-6-10-26-57;1-7(10)9-6-4-2-3-5-8(11)12/h18-25,30-33,42-45H,6-17,26-29,57-61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,70)(H,67,69)(H,68,71);2-6H2,1H3,(H,9,10)(H,11,12)/t42-,43-,44-,45-;/m0./s1
• InChIKey: KLLIKSPHUMWTFU-ZTLHGVICSA-N
• XLogP: 4.79
• TPSA: 437.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.54
LogP ≤ 5	4.79
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 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The IUPAC name of 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide (CID 159169037) is 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide.

What is the SMILES notation for 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The canonical SMILES for 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is CC(=O)NCCCCCC(=O)O.COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C.

What is the InChIKey of 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

The InChIKey is KLLIKSPHUMWTFU-ZTLHGVICSA-N. The full InChI is InChI=1S/C56H80N12O11.C8H15NO3/c1-34-30-35(18-22-46(34)76-2)63-54(73)43(15-7-11-27-58)66-51(70)40-32-37(20-24-48(40)78-4)65-56(75)45(17-9-13-29-60)68-52(71)41-33-38(21-25-49(41)79-5)64-55(74)44(16-8-12-28-59)67-50(69)39-31-36(19-23-47(39)77-3)62-53(72)42(61)14-6-10-26-57;1-7(10)9-6-4-2-3-5-8(11)12/h18-25,30-33,42-45H,6-17,26-29,57-61H2,1-5H3,(H,62,72)(H,63,73)(H,64,74)(H,65,75)(H,66,70)(H,67,69)(H,68,71);2-6H2,1H3,(H,9,10)(H,11,12)/t42-,43-,44-,45-;/m0./s1.

What are the key properties of 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide?

6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide has a molecular weight of 1270.54 g/mol, XLogP of 4.79, 40 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 159169037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).