(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

C63H89N23O9S — CID 71462876

About (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 71462876) has the molecular formula C63H89N23O9S and a molecular weight of 1344.62 g/mol. Its IUPAC name is (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• PubChem CID: 71462876
• Molecular Formula: C63H89N23O9S
• Molecular Weight: 1344.62 g/mol
• Exact Mass: 1343.69
• IUPAC Name: (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES: CC[C@H](C)[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3nc(NCCOCCOCCOCc4cn(CCOCCOCCn5cnc6c(=S)nc[nH]c65)nn4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc([C@@H](N)[C@@H](C)CC)nn5)CC4)n3)CC2)nn1
• InChI: InChI=1S/C63H89N23O9S/c1-5-43(3)54(64)50-38-85(77-74-50)52(35-45-7-11-48(87)12-8-45)59(89)79-16-20-81(21-17-79)62-70-61(71-63(72-62)82-22-18-80(19-23-82)60(90)53(36-46-9-13-49(88)14-10-46)86-39-51(75-78-86)55(65)44(4)6-2)66-15-26-91-29-32-94-33-34-95-40-47-37-84(76-73-47)25-28-93-31-30-92-27-24-83-42-69-56-57(83)67-41-68-58(56)96/h7-14,37-39,41-44,52-55,87-88H,5-6,15-36,40,64-65H2,1-4H3,(H,67,68,96)(H,66,70,71,72)/t43-,44-,52-,53-,54-,55-/m0/s1
• InChIKey: INPBZRJCSQEAGI-TXUKHXPXSA-N
• XLogP: 3.61
• TPSA: 375.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?

The IUPAC name of (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one (CID 71462876) is (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one.

What is the SMILES notation for (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?

The canonical SMILES for (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is CC[C@H](C)[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3nc(NCCOCCOCCOCc4cn(CCOCCOCCn5cnc6c(=S)nc[nH]c65)nn4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc([C@@H](N)[C@@H](C)CC)nn5)CC4)n3)CC2)nn1.

What is the InChIKey of (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?

The InChIKey is INPBZRJCSQEAGI-TXUKHXPXSA-N. The full InChI is InChI=1S/C63H89N23O9S/c1-5-43(3)54(64)50-38-85(77-74-50)52(35-45-7-11-48(87)12-8-45)59(89)79-16-20-81(21-17-79)62-70-61(71-63(72-62)82-22-18-80(19-23-82)60(90)53(36-46-9-13-49(88)14-10-46)86-39-51(75-78-86)55(65)44(4)6-2)66-15-26-91-29-32-94-33-34-95-40-47-37-84(76-73-47)25-28-93-31-30-92-27-24-83-42-69-56-57(83)67-41-68-58(56)96/h7-14,37-39,41-44,52-55,87-88H,5-6,15-36,40,64-65H2,1-4H3,(H,67,68,96)(H,66,70,71,72)/t43-,44-,52-,53-,54-,55-/m0/s1.

What are the key properties of (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one?

(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 1344.62 g/mol, XLogP of 3.61, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoyl]piperazin-1-yl]-6-[2-[2-[2-[[1-[2-[2-[2-(6-sulfanylidene-3H-purin-9-yl)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 71462876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).