(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one

C37H59N15O7 — CID 25102284

IUPAC(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CC(C)O)nn3)CC2)n1
InChIInChI=1S/C37H59N15O7/c1-3-19-57-21-23-59-24-22-58-20-9-39-35-40-36(49-14-10-47(11-15-49)33(55)28-51-26-30(7-18-53)43-45-51)42-37(41-35)50-16-12-48(13-17-50)34(56)32(6-4-5-8-38)52-27-31(44-46-52)25-29(2)54/h1,26-27,29,32,53-54H,4-25,28,38H2,2H3,(H,39,40,41,42)/t29?,32-/m0/s1
InChIKeyZARUBNKNOBPBMO-VQSVVBPOSA-N
MW825.98 g/mol
LogP-2.02
Rot. Bonds25

About (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one

(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one (PubChem CID 25102284) has the molecular formula C37H59N15O7 and a molecular weight of 825.98 g/mol. Its IUPAC name is (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one.

Molecular Properties

Compound Name(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one
PubChem CID25102284
Molecular FormulaC37H59N15O7
Molecular Weight825.98 g/mol
Exact Mass825.47
IUPAC Name(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CC(C)O)nn3)CC2)n1
InChIInChI=1S/C37H59N15O7/c1-3-19-57-21-23-59-24-22-58-20-9-39-35-40-36(49-14-10-47(11-15-49)33(55)28-51-26-30(7-18-53)43-45-51)42-37(41-35)50-16-12-48(13-17-50)34(56)32(6-4-5-8-38)52-27-31(44-46-52)25-29(2)54/h1,26-27,29,32,53-54H,4-25,28,38H2,2H3,(H,39,40,41,42)/t29?,32-/m0/s1
InChIKeyZARUBNKNOBPBMO-VQSVVBPOSA-N
XLogP-2.02
TPSA253.39 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 5-2.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one?
The IUPAC name of (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one (CID 25102284) is (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one.
What is the SMILES notation for (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one?
The canonical SMILES for (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one is C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CC(C)O)nn3)CC2)n1.
What is the InChIKey of (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one?
The InChIKey is ZARUBNKNOBPBMO-VQSVVBPOSA-N. The full InChI is InChI=1S/C37H59N15O7/c1-3-19-57-21-23-59-24-22-58-20-9-39-35-40-36(49-14-10-47(11-15-49)33(55)28-51-26-30(7-18-53)43-45-51)42-37(41-35)50-16-12-48(13-17-50)34(56)32(6-4-5-8-38)52-27-31(44-46-52)25-29(2)54/h1,26-27,29,32,53-54H,4-25,28,38H2,2H3,(H,39,40,41,42)/t29?,32-/m0/s1.
What are the key properties of (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one?
(2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one has a molecular weight of 825.98 g/mol, XLogP of -2.02, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-1-[4-[4-[4-[2-[4-(2-hydroxyethyl)triazol-1-yl]acetyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-[4-(2-hydroxypropyl)triazol-1-yl]hexan-1-one is sourced from PubChem (CID 25102284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).