6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide

C40H56N8O4 — CID 14788001

IUPAC6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCCCO)C(C)C)nnc12
InChIInChI=1S/C40H56N8O4/c1-4-12-33-38-47-46-37(48(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-6-5-7-14-28)36(50)23-31(27(2)3)39(51)43-19-8-9-20-49/h10-11,15-18,24-28,31-32,34,36,49-50H,4-9,12-14,19-23H2,1-3H3,(H,43,51)(H,45,52)
InChIKeyHNAYFFARTYTQQH-UHFFFAOYSA-N
MW712.94 g/mol
LogP5.23
Rot. Bonds19

About 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide

6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide (PubChem CID 14788001) has the molecular formula C40H56N8O4 and a molecular weight of 712.94 g/mol. Its IUPAC name is 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
PubChem CID14788001
Molecular FormulaC40H56N8O4
Molecular Weight712.94 g/mol
Exact Mass712.44
IUPAC Name6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCCCO)C(C)C)nnc12
InChIInChI=1S/C40H56N8O4/c1-4-12-33-38-47-46-37(48(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-6-5-7-14-28)36(50)23-31(27(2)3)39(51)43-19-8-9-20-49/h10-11,15-18,24-28,31-32,34,36,49-50H,4-9,12-14,19-23H2,1-3H3,(H,43,51)(H,45,52)
InChIKeyHNAYFFARTYTQQH-UHFFFAOYSA-N
XLogP5.23
TPSA167.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The IUPAC name of 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide (CID 14788001) is 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide.
What is the SMILES notation for 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The canonical SMILES for 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide is CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCCCO)C(C)C)nnc12.
What is the InChIKey of 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The InChIKey is HNAYFFARTYTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O4/c1-4-12-33-38-47-46-37(48(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-6-5-7-14-28)36(50)23-31(27(2)3)39(51)43-19-8-9-20-49/h10-11,15-18,24-28,31-32,34,36,49-50H,4-9,12-14,19-23H2,1-3H3,(H,43,51)(H,45,52).
What are the key properties of 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide has a molecular weight of 712.94 g/mol, XLogP of 5.23, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-hydroxy-N-(4-hydroxybutyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide is sourced from PubChem (CID 14788001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).