(2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride

C57H74ClN17O7 — CID 16745383

About (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride

(2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride (PubChem CID 16745383) has the molecular formula C57H74ClN17O7 and a molecular weight of 1144.78 g/mol. Its IUPAC name is (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride
• PubChem CID: 16745383
• Molecular Formula: C57H74ClN17O7
• Molecular Weight: 1144.78 g/mol
• Exact Mass: 1143.56
• IUPAC Name: (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1.Cl
• InChI: InChI=1S/C57H73N17O7.ClH/c1-4-27-79-29-31-81-32-30-80-28-18-60-55-62-56(71-23-19-69(20-24-71)53(77)50(34-41-12-16-45(76)17-13-41)74-38-49(66-68-74)52(59)39(3)5-2)64-57(63-55)72-25-21-70(22-26-72)54(78)51(36-43-35-42-8-6-7-9-47(42)61-43)73-37-48(65-67-73)46(58)33-40-10-14-44(75)15-11-40;/h1,6-17,35,37-39,46,50-52,61,75-76H,5,18-34,36,58-59H2,2-3H3,(H,60,62,63,64);1H/t39?,46-,50-,51?,52-;/m0./s1
• InChIKey: GPKHDCUCJOJQTM-MPBKNNOFSA-N
• XLogP: 4.02
• TPSA: 295.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.78
LogP ≤ 5	4.02
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride?

The IUPAC name of (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride (CID 16745383) is (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride.

What is the SMILES notation for (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride?

The canonical SMILES for (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C(Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1.Cl.

What is the InChIKey of (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride?

The InChIKey is GPKHDCUCJOJQTM-MPBKNNOFSA-N. The full InChI is InChI=1S/C57H73N17O7.ClH/c1-4-27-79-29-31-81-32-30-80-28-18-60-55-62-56(71-23-19-69(20-24-71)53(77)50(34-41-12-16-45(76)17-13-41)74-38-49(66-68-74)52(59)39(3)5-2)64-57(63-55)72-25-21-70(22-26-72)54(78)51(36-43-35-42-8-6-7-9-47(42)61-43)73-37-48(65-67-73)46(58)33-40-10-14-44(75)15-11-40;/h1,6-17,35,37-39,46,50-52,61,75-76H,5,18-34,36,58-59H2,2-3H3,(H,60,62,63,64);1H/t39?,46-,50-,51?,52-;/m0./s1.

What are the key properties of (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride?

(2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride has a molecular weight of 1144.78 g/mol, XLogP of 4.02, 27 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)propanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-[(1S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 16745383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).