[2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride

C45H71ClF3N16O7- — CID 53312990

About [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride

[2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride (PubChem CID 53312990) has the molecular formula C45H71ClF3N16O7- and a molecular weight of 1040.61 g/mol. Its IUPAC name is [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride.

Molecular Properties

• Compound Name: [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride
• PubChem CID: 53312990
• Molecular Formula: C45H71ClF3N16O7-
• Molecular Weight: 1040.61 g/mol
• Exact Mass: 1039.53
• IUPAC Name: [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)n1.[Cl-]
• InChI: InChI=1S/C45H71F3N16O7.ClH/c1-8-20-68-22-24-70-25-23-69-21-11-51-42-52-43(61-16-12-59(13-17-61)39(65)37(31(6)9-2)63-27-35(55-57-63)33(49)26-30(4)5)54-44(53-42)62-18-14-60(15-19-62)40(66)38(32(7)10-3)64-28-36(56-58-64)34(50)29-71-41(67)45(46,47)48;/h1,27-28,30-34,37-38H,9-26,29,49-50H2,2-7H3,(H,51,52,53,54);1H/p-1/t31-,32-,33?,34?,37?,38?;/m0./s1
• InChIKey: PDPPBKDBMLYXPP-NUQKOBRCSA-M
• XLogP: -0.82
• TPSA: 265.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.61
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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 [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride?

The IUPAC name of [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride (CID 53312990) is [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride.

What is the SMILES notation for [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride?

The canonical SMILES for [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)COC(=O)C(F)(F)F)nn3)CC2)nc(N2CCN(C(=O)C([C@@H](C)CC)n3cc(C(N)CC(C)C)nn3)CC2)n1.[Cl-].

What is the InChIKey of [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride?

The InChIKey is PDPPBKDBMLYXPP-NUQKOBRCSA-M. The full InChI is InChI=1S/C45H71F3N16O7.ClH/c1-8-20-68-22-24-70-25-23-69-21-11-51-42-52-43(61-16-12-59(13-17-61)39(65)37(31(6)9-2)63-27-35(55-57-63)33(49)26-30(4)5)54-44(53-42)62-18-14-60(15-19-62)40(66)38(32(7)10-3)64-28-36(56-58-64)34(50)29-71-41(67)45(46,47)48;/h1,27-28,30-34,37-38H,9-26,29,49-50H2,2-7H3,(H,51,52,53,54);1H/p-1/t31-,32-,33?,34?,37?,38?;/m0./s1.

What are the key properties of [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride?

[2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride has a molecular weight of 1040.61 g/mol, XLogP of -0.82, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-2-[1-[(3S)-1-[4-[4-[4-[(3S)-2-[4-(1-amino-3-methylbutyl)triazol-1-yl]-3-methylpentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl]ethyl] 2,2,2-trifluoroacetate chloride is sourced from PubChem (CID 53312990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).