2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid

C38H62N10O5S — CID 87066334

IUPAC2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCC1CCN(c2nc(N3CCC(C)CC3)nc(N3CCC(NC(=O)CCCCCNCc4cc(C(C)C)cc(C(=O)NCCS(=O)(=O)O)n4)CC3)n2)CC1
InChIInChI=1S/C38H62N10O5S/c1-27(2)30-24-32(41-33(25-30)35(50)40-16-23-54(51,52)53)26-39-15-7-5-6-8-34(49)42-31-13-21-48(22-14-31)38-44-36(46-17-9-28(3)10-18-46)43-37(45-38)47-19-11-29(4)12-20-47/h24-25,27-29,31,39H,5-23,26H2,1-4H3,(H,40,50)(H,42,49)(H,51,52,53)
InChIKeyUFFHGYJDGHEUAO-UHFFFAOYSA-N
MW771.05 g/mol
LogP3.92
Rot. Bonds17

About 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid

2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid (PubChem CID 87066334) has the molecular formula C38H62N10O5S and a molecular weight of 771.05 g/mol. Its IUPAC name is 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid
PubChem CID87066334
Molecular FormulaC38H62N10O5S
Molecular Weight771.05 g/mol
Exact Mass770.46
IUPAC Name2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid
SMILESCC1CCN(c2nc(N3CCC(C)CC3)nc(N3CCC(NC(=O)CCCCCNCc4cc(C(C)C)cc(C(=O)NCCS(=O)(=O)O)n4)CC3)n2)CC1
InChIInChI=1S/C38H62N10O5S/c1-27(2)30-24-32(41-33(25-30)35(50)40-16-23-54(51,52)53)26-39-15-7-5-6-8-34(49)42-31-13-21-48(22-14-31)38-44-36(46-17-9-28(3)10-18-46)43-37(45-38)47-19-11-29(4)12-20-47/h24-25,27-29,31,39H,5-23,26H2,1-4H3,(H,40,50)(H,42,49)(H,51,52,53)
InChIKeyUFFHGYJDGHEUAO-UHFFFAOYSA-N
XLogP3.92
TPSA185.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.05
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid (CID 87066334) is 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid is CC1CCN(c2nc(N3CCC(C)CC3)nc(N3CCC(NC(=O)CCCCCNCc4cc(C(C)C)cc(C(=O)NCCS(=O)(=O)O)n4)CC3)n2)CC1.
What is the InChIKey of 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid?
The InChIKey is UFFHGYJDGHEUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N10O5S/c1-27(2)30-24-32(41-33(25-30)35(50)40-16-23-54(51,52)53)26-39-15-7-5-6-8-34(49)42-31-13-21-48(22-14-31)38-44-36(46-17-9-28(3)10-18-46)43-37(45-38)47-19-11-29(4)12-20-47/h24-25,27-29,31,39H,5-23,26H2,1-4H3,(H,40,50)(H,42,49)(H,51,52,53).
What are the key properties of 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid?
2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid has a molecular weight of 771.05 g/mol, XLogP of 3.92, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87066334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).