(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide

C63H85N7O12 — CID 174056492

About (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide (PubChem CID 174056492) has the molecular formula C63H85N7O12 and a molecular weight of 1132.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
• PubChem CID: 174056492
• Molecular Formula: C63H85N7O12
• Molecular Weight: 1132.41 g/mol
• Exact Mass: 1131.63
• IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide
• SMILES: Cc1ccc(NC(=O)[C@H](CCCCNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C63H85N7O12/c1-51-21-25-56(26-22-51)63(54-16-8-4-9-17-54,55-18-10-5-11-19-55)65-30-13-12-20-58(61(72)67-57-27-23-52(2)24-28-57)69-62(73)59(50-53-14-6-3-7-15-53)68-60(71)29-32-74-34-36-76-38-40-78-42-44-80-46-48-82-49-47-81-45-43-79-41-39-77-37-35-75-33-31-66-70-64/h3-11,14-19,21-28,58-59,65H,12-13,20,29-50H2,1-2H3,(H,67,72)(H,68,71)(H,69,73)/t58-,59-/m0/s1
• InChIKey: VPDSIGWAXAKQEN-LYJOYROPSA-N
• XLogP: 8.06
• TPSA: 231.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.41
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide (CID 174056492) is (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide is Cc1ccc(NC(=O)[C@H](CCCCNC(c2ccccc2)(c2ccccc2)c2ccc(C)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

The InChIKey is VPDSIGWAXAKQEN-LYJOYROPSA-N. The full InChI is InChI=1S/C63H85N7O12/c1-51-21-25-56(26-22-51)63(54-16-8-4-9-17-54,55-18-10-5-11-19-55)65-30-13-12-20-58(61(72)67-57-27-23-52(2)24-28-57)69-62(73)59(50-53-14-6-3-7-15-53)68-60(71)29-32-74-34-36-76-38-40-78-42-44-80-46-48-82-49-47-81-45-43-79-41-39-77-37-35-75-33-31-66-70-64/h3-11,14-19,21-28,58-59,65H,12-13,20,29-50H2,1-2H3,(H,67,72)(H,68,71)(H,69,73)/t58-,59-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide?

(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide has a molecular weight of 1132.41 g/mol, XLogP of 8.06, 46 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanamide is sourced from PubChem (CID 174056492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).