(2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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

C49H77ClN16O6 — CID 22835852

About (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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 22835852) has the molecular formula C49H77ClN16O6 and a molecular weight of 1021.71 g/mol. Its IUPAC name is (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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: 22835852
• Molecular Formula: C49H77ClN16O6
• Molecular Weight: 1021.71 g/mol
• Exact Mass: 1020.59
• IUPAC Name: (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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(Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl
• InChI: InChI=1S/C49H76N16O6.ClH/c1-8-23-69-25-27-71-28-26-70-24-14-52-47-53-48(55-49(54-47)63-21-17-61(18-22-63)46(68)44(36(7)9-2)65-33-42(57-59-65)40(51)30-35(5)6)62-19-15-60(16-20-62)45(67)43(31-37-10-12-38(66)13-11-37)64-32-41(56-58-64)39(50)29-34(3)4;/h1,10-13,32-36,39-40,43-44,66H,9,14-31,50-51H2,2-7H3,(H,52,53,54,55);1H/t36-,39-,40-,43?,44-;/m0./s1
• InChIKey: RXPOEUMBXXUVKU-VLKNJBJRSA-N
• XLogP: 3.44
• TPSA: 259.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.71
LogP ≤ 5	3.44
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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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 22835852) is (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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(Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1.Cl.

What is the InChIKey of (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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 RXPOEUMBXXUVKU-VLKNJBJRSA-N. The full InChI is InChI=1S/C49H76N16O6.ClH/c1-8-23-69-25-27-71-28-26-70-24-14-52-47-53-48(55-49(54-47)63-21-17-61(18-22-63)46(68)44(36(7)9-2)65-33-42(57-59-65)40(51)30-35(5)6)62-19-15-60(16-20-62)45(67)43(31-37-10-12-38(66)13-11-37)64-32-41(56-58-64)39(50)29-34(3)4;/h1,10-13,32-36,39-40,43-44,66H,9,14-31,50-51H2,2-7H3,(H,52,53,54,55);1H/t36-,39-,40-,43?,44-;/m0./s1.

What are the key properties of (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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 1021.71 g/mol, XLogP of 3.44, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2R)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]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 22835852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).