(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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

C45H67N15O7 — CID 25102279

About (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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

(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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 (PubChem CID 25102279) has the molecular formula C45H67N15O7 and a molecular weight of 930.13 g/mol. Its IUPAC name is (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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
• PubChem CID: 25102279
• Molecular Formula: C45H67N15O7
• Molecular Weight: 930.13 g/mol
• Exact Mass: 929.53
• IUPAC Name: (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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
• SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1
• InChI: InChI=1S/C45H67N15O7/c1-4-25-65-27-29-67-30-28-66-26-15-47-43-48-44(57-20-16-55(17-21-57)41(63)39(31-35-9-11-38(62)12-10-35)59-32-37(13-24-61)52-53-59)50-45(49-43)58-22-18-56(19-23-58)42(64)40(34(3)5-2)60-33-36(51-54-60)8-6-7-14-46/h1,9-12,32-34,39-40,61-62H,5-8,13-31,46H2,2-3H3,(H,47,48,49,50)/t34-,39-,40-/m0/s1
• InChIKey: SCILYJLUQPUYJG-UVVFAALESA-N
• XLogP: 0.74
• TPSA: 253.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.13
LogP ≤ 5	0.74
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)-2-[4-(2-hydroxyethyl)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?

The IUPAC name of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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 (CID 25102279) is (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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.

What is the SMILES notation for (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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?

The canonical SMILES for (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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 is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1.

What is the InChIKey of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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?

The InChIKey is SCILYJLUQPUYJG-UVVFAALESA-N. The full InChI is InChI=1S/C45H67N15O7/c1-4-25-65-27-29-67-30-28-66-26-15-47-43-48-44(57-20-16-55(17-21-57)41(63)39(31-35-9-11-38(62)12-10-35)59-32-37(13-24-61)52-53-59)50-45(49-43)58-22-18-56(19-23-58)42(64)40(34(3)5-2)60-33-36(51-54-60)8-6-7-14-46/h1,9-12,32-34,39-40,61-62H,5-8,13-31,46H2,2-3H3,(H,47,48,49,50)/t34-,39-,40-/m0/s1.

What are the key properties of (2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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?

(2S,3S)-2-[4-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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 has a molecular weight of 930.13 g/mol, XLogP of 0.74, 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-(4-aminobutyl)triazol-1-yl]-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)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 is sourced from PubChem (CID 25102279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).