(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide

C55H77N7O13 — CID 174050739

About (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide

(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide (PubChem CID 174050739) has the molecular formula C55H77N7O13 and a molecular weight of 1044.26 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide
• PubChem CID: 174050739
• Molecular Formula: C55H77N7O13
• Molecular Weight: 1044.26 g/mol
• Exact Mass: 1043.56
• IUPAC Name: (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide
• SMILES: COc1ccc(C(NCCCC[C@H](NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)Nc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C55H77N7O13/c1-45-16-20-49(21-17-45)60-54(65)51(15-9-10-24-58-55(46-11-5-3-6-12-46,47-13-7-4-8-14-47)48-18-22-50(66-2)23-19-48)61-53(64)44-75-43-52(63)57-25-27-67-29-31-69-33-35-71-37-39-73-41-42-74-40-38-72-36-34-70-32-30-68-28-26-59-62-56/h3-8,11-14,16-23,51,58H,9-10,15,24-44H2,1-2H3,(H,57,63)(H,60,65)(H,61,64)/t51-/m0/s1
• InChIKey: SKKSPAHQRRNLPO-XHIZWQFQSA-N
• XLogP: 5.75
• TPSA: 240.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.26
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide?

The IUPAC name of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide (CID 174050739) is (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide.

What is the SMILES notation for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide?

The canonical SMILES for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide is COc1ccc(C(NCCCC[C@H](NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)Nc2ccc(C)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide?

The InChIKey is SKKSPAHQRRNLPO-XHIZWQFQSA-N. The full InChI is InChI=1S/C55H77N7O13/c1-45-16-20-49(21-17-45)60-54(65)51(15-9-10-24-58-55(46-11-5-3-6-12-46,47-13-7-4-8-14-47)48-18-22-50(66-2)23-19-48)61-53(64)44-75-43-52(63)57-25-27-67-29-31-69-33-35-71-37-39-73-41-42-74-40-38-72-36-34-70-32-30-68-28-26-59-62-56/h3-8,11-14,16-23,51,58H,9-10,15,24-44H2,1-2H3,(H,57,63)(H,60,65)(H,61,64)/t51-/m0/s1.

What are the key properties of (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide?

(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide has a molecular weight of 1044.26 g/mol, XLogP of 5.75, 44 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 174050739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).