(2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide

C64H111N17O8S — CID 24978572

About (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide

(2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide (PubChem CID 24978572) has the molecular formula C64H111N17O8S and a molecular weight of 1278.77 g/mol. Its IUPAC name is (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide
• PubChem CID: 24978572
• Molecular Formula: C64H111N17O8S
• Molecular Weight: 1278.77 g/mol
• Exact Mass: 1277.85
• IUPAC Name: (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
• InChI: InChI=1S/C64H111N17O8S/c1-5-42-87-44-46-89-47-45-88-43-33-68-62-69-63(78-38-34-76(35-39-78)58(83)28-19-15-11-7-9-13-17-23-31-66-60(85)56(27-21-22-30-65)80-51-55(73-75-80)49-53(3)6-2)71-64(70-62)79-40-36-77(37-41-79)59(84)29-20-16-12-8-10-14-18-24-32-67-61(86)57(52-82)81-50-54(72-74-81)26-25-48-90-4/h1,50-51,53,56-57,82H,6-49,52,65H2,2-4H3,(H,66,85)(H,67,86)(H,68,69,70,71)/t53-,56-,57-/m0/s1
• InChIKey: SMYFYPCDLGZRIA-IEAZLBRSSA-N
• XLogP: 6.19
• TPSA: 291.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.77
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide?

The IUPAC name of (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide (CID 24978572) is (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1.

What is the InChIKey of (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide?

The InChIKey is SMYFYPCDLGZRIA-IEAZLBRSSA-N. The full InChI is InChI=1S/C64H111N17O8S/c1-5-42-87-44-46-89-47-45-88-43-33-68-62-69-63(78-38-34-76(35-39-78)58(83)28-19-15-11-7-9-13-17-23-31-66-60(85)56(27-21-22-30-65)80-51-55(73-75-80)49-53(3)6-2)71-64(70-62)79-40-36-77(37-41-79)59(84)29-20-16-12-8-10-14-18-24-32-67-61(86)57(52-82)81-50-54(72-74-81)26-25-48-90-4/h1,50-51,53,56-57,82H,6-49,52,65H2,2-4H3,(H,66,85)(H,67,86)(H,68,69,70,71)/t53-,56-,57-/m0/s1.

What are the key properties of (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide?

(2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide has a molecular weight of 1278.77 g/mol, XLogP of 6.19, 51 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[11-[4-[4-[4-[11-[[(2S)-3-hydroxy-2-[4-(3-methylsulfanylpropyl)triazol-1-yl]propanoyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-[4-[(2S)-2-methylbutyl]triazol-1-yl]hexanamide is sourced from PubChem (CID 24978572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).