(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride

C42H71ClN16O6 — CID 90660830

About (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride

(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride (PubChem CID 90660830) has the molecular formula C42H71ClN16O6 and a molecular weight of 931.59 g/mol. Its IUPAC name is (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
• PubChem CID: 90660830
• Molecular Formula: C42H71ClN16O6
• Molecular Weight: 931.59 g/mol
• Exact Mass: 930.54
• IUPAC Name: (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1.Cl
• InChI: InChI=1S/C42H70N16O6.ClH/c1-5-24-62-26-28-64-29-27-63-25-15-45-40-46-41(55-20-16-53(17-21-55)38(60)36(32(3)6-2)57-30-34(49-51-57)11-7-9-13-43)48-42(47-40)56-22-18-54(19-23-56)39(61)37(33(4)59)58-31-35(50-52-58)12-8-10-14-44;/h1,30-33,36-37,59H,6-29,43-44H2,2-4H3,(H,45,46,47,48);1H/t32-,33+,36-,37-;/m0./s1
• InChIKey: AOTIMJVDAYKIAC-LUVYUQMLSA-N
• XLogP: 0.34
• TPSA: 259.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.59
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?

The IUPAC name of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride (CID 90660830) is (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride.

What is the SMILES notation for (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?

The canonical SMILES for (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)n1.Cl.

What is the InChIKey of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?

The InChIKey is AOTIMJVDAYKIAC-LUVYUQMLSA-N. The full InChI is InChI=1S/C42H70N16O6.ClH/c1-5-24-62-26-28-64-29-27-63-25-15-45-40-46-41(55-20-16-53(17-21-55)38(60)36(32(3)6-2)57-30-34(49-51-57)11-7-9-13-43)48-42(47-40)56-22-18-54(19-23-56)39(61)37(33(4)59)58-31-35(50-52-58)12-8-10-14-44;/h1,30-33,36-37,59H,6-29,43-44H2,2-4H3,(H,45,46,47,48);1H/t32-,33+,36-,37-;/m0./s1.

What are the key properties of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride?

(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride has a molecular weight of 931.59 g/mol, XLogP of 0.34, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S,3R)-2-[4-(4-aminobutyl)triazol-1-yl]-3-hydroxybutanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 90660830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).