(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide

C62H107N19O8 — CID 24978587

About (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide

(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide (PubChem CID 24978587) has the molecular formula C62H107N19O8 and a molecular weight of 1246.66 g/mol. Its IUPAC name is (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide
• PubChem CID: 24978587
• Molecular Formula: C62H107N19O8
• Molecular Weight: 1246.66 g/mol
• Exact Mass: 1245.86
• IUPAC Name: (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1
• InChI: InChI=1S/C62H107N19O8/c1-6-41-87-43-45-89-46-44-88-42-32-68-60-69-61(71-62(70-60)79-39-35-77(36-40-79)54(84)28-21-17-13-9-11-15-19-24-30-66-58(86)56(51(5)82)80-47-50(4)72-74-80)78-37-33-76(34-38-78)53(83)27-20-16-12-8-10-14-18-23-29-65-57(85)55(49(3)7-2)81-48-52(73-75-81)26-22-25-31-67-59(63)64/h1,47-49,51,55-56,82H,7-46H2,2-5H3,(H,65,85)(H,66,86)(H4,63,64,67)(H,68,69,70,71)/t49-,51-,55-,56+/m0/s1
• InChIKey: KPNXWTUBEUINQU-MSDVEQBZSA-N
• XLogP: 4.51
• TPSA: 329.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide (CID 24978587) is (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)O)n3cc(C)nn3)CC2)n1.

What is the InChIKey of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide?

The InChIKey is KPNXWTUBEUINQU-MSDVEQBZSA-N. The full InChI is InChI=1S/C62H107N19O8/c1-6-41-87-43-45-89-46-44-88-42-32-68-60-69-61(71-62(70-60)79-39-35-77(36-40-79)54(84)28-21-17-13-9-11-15-19-24-30-66-58(86)56(51(5)82)80-47-50(4)72-74-80)78-37-33-76(34-38-78)53(83)27-20-16-12-8-10-14-18-23-29-65-57(85)55(49(3)7-2)81-48-52(73-75-81)26-22-25-31-67-59(63)64/h1,47-49,51,55-56,82H,7-46H2,2-5H3,(H,65,85)(H,66,86)(H4,63,64,67)(H,68,69,70,71)/t49-,51-,55-,56+/m0/s1.

What are the key properties of (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide?

(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide has a molecular weight of 1246.66 g/mol, XLogP of 4.51, 47 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-N-[11-[4-[4-[4-[11-[[(2R,3S)-3-hydroxy-2-(4-methyltriazol-1-yl)butanoyl]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]-3-methylpentanamide is sourced from PubChem (CID 24978587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).