5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one

C54H84N14O6 — CID 173402708

IUPAC5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one
SMILESCC(=O)C=CCNc1nc(NCC=CC(C)=O)nc(N(CCCCCCN(c2nc(NCC=CC(C)=O)nc(NCC=CC(C)=O)n2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)n1
InChIInChI=1S/C54H84N14O6/c1-37(69)23-19-27-55-45-59-46(56-28-20-24-38(2)70)62-49(61-45)65(43-33-51(7,8)67(41(5)73)52(9,10)34-43)31-17-15-16-18-32-66(44-35-53(11,12)68(42(6)74)54(13,14)36-44)50-63-47(57-29-21-25-39(3)71)60-48(64-50)58-30-22-26-40(4)72/h19-26,43-44H,15-18,27-36H2,1-14H3,(H2,55,56,59,61,62)(H2,57,58,60,63,64)
InChIKeyYDCCMDKFSBSCHF-UHFFFAOYSA-N
MW1025.36 g/mol
LogP7.29
Rot. Bonds27

About 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one

5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one (PubChem CID 173402708) has the molecular formula C54H84N14O6 and a molecular weight of 1025.36 g/mol. Its IUPAC name is 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one.

Molecular Properties

Compound Name5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one
PubChem CID173402708
Molecular FormulaC54H84N14O6
Molecular Weight1025.36 g/mol
Exact Mass1024.67
IUPAC Name5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one
SMILESCC(=O)C=CCNc1nc(NCC=CC(C)=O)nc(N(CCCCCCN(c2nc(NCC=CC(C)=O)nc(NCC=CC(C)=O)n2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)n1
InChIInChI=1S/C54H84N14O6/c1-37(69)23-19-27-55-45-59-46(56-28-20-24-38(2)70)62-49(61-45)65(43-33-51(7,8)67(41(5)73)52(9,10)34-43)31-17-15-16-18-32-66(44-35-53(11,12)68(42(6)74)54(13,14)36-44)50-63-47(57-29-21-25-39(3)71)60-48(64-50)58-30-22-26-40(4)72/h19-26,43-44H,15-18,27-36H2,1-14H3,(H2,55,56,59,61,62)(H2,57,58,60,63,64)
InChIKeyYDCCMDKFSBSCHF-UHFFFAOYSA-N
XLogP7.29
TPSA240.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.36
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one?
The IUPAC name of 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one (CID 173402708) is 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one.
What is the SMILES notation for 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one?
The canonical SMILES for 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one is CC(=O)C=CCNc1nc(NCC=CC(C)=O)nc(N(CCCCCCN(c2nc(NCC=CC(C)=O)nc(NCC=CC(C)=O)n2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C2CC(C)(C)N(C(C)=O)C(C)(C)C2)n1.
What is the InChIKey of 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one?
The InChIKey is YDCCMDKFSBSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N14O6/c1-37(69)23-19-27-55-45-59-46(56-28-20-24-38(2)70)62-49(61-45)65(43-33-51(7,8)67(41(5)73)52(9,10)34-43)31-17-15-16-18-32-66(44-35-53(11,12)68(42(6)74)54(13,14)36-44)50-63-47(57-29-21-25-39(3)71)60-48(64-50)58-30-22-26-40(4)72/h19-26,43-44H,15-18,27-36H2,1-14H3,(H2,55,56,59,61,62)(H2,57,58,60,63,64).
What are the key properties of 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one?
5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one has a molecular weight of 1025.36 g/mol, XLogP of 7.29, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-[4,6-bis(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]hexyl]amino]-6-(4-oxopent-2-enylamino)-1,3,5-triazin-2-yl]amino]pent-3-en-2-one is sourced from PubChem (CID 173402708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).