N-butyl-6-cyclohexyl-4-hydroxy-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

C40H56N8O3 — CID 14787985

IUPACN-butyl-6-cyclohexyl-4-hydroxy-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
SMILESCCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIInChI=1S/C40H56N8O3/c1-5-7-20-43-39(50)31(27(3)4)23-36(49)34(22-28-14-9-8-10-15-28)45-40(51)32(21-29-16-11-18-41-24-29)37-46-47-38-33(13-6-2)44-35(26-48(37)38)30-17-12-19-42-25-30/h11-12,16-19,24-28,31-32,34,36,49H,5-10,13-15,20-23H2,1-4H3,(H,43,50)(H,45,51)
InChIKeyLGPIXWBRAXFATQ-UHFFFAOYSA-N
MW696.94 g/mol
LogP6.25
Rot. Bonds18

About N-butyl-6-cyclohexyl-4-hydroxy-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

N-butyl-6-cyclohexyl-4-hydroxy-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 14787985) has the molecular formula C40H56N8O3 and a molecular weight of 696.94 g/mol. Its IUPAC name is N-butyl-6-cyclohexyl-4-hydroxy-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 NameN-butyl-6-cyclohexyl-4-hydroxy-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 CID14787985
Molecular FormulaC40H56N8O3
Molecular Weight696.94 g/mol
Exact Mass696.45
IUPAC NameN-butyl-6-cyclohexyl-4-hydroxy-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
SMILESCCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIInChI=1S/C40H56N8O3/c1-5-7-20-43-39(50)31(27(3)4)23-36(49)34(22-28-14-9-8-10-15-28)45-40(51)32(21-29-16-11-18-41-24-29)37-46-47-38-33(13-6-2)44-35(26-48(37)38)30-17-12-19-42-25-30/h11-12,16-19,24-28,31-32,34,36,49H,5-10,13-15,20-23H2,1-4H3,(H,43,50)(H,45,51)
InChIKeyLGPIXWBRAXFATQ-UHFFFAOYSA-N
XLogP6.25
TPSA147.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.94
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-cyclohexyl-4-hydroxy-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 N-butyl-6-cyclohexyl-4-hydroxy-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 14787985) is N-butyl-6-cyclohexyl-4-hydroxy-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 N-butyl-6-cyclohexyl-4-hydroxy-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 N-butyl-6-cyclohexyl-4-hydroxy-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 CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C.
What is the InChIKey of N-butyl-6-cyclohexyl-4-hydroxy-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 LGPIXWBRAXFATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N8O3/c1-5-7-20-43-39(50)31(27(3)4)23-36(49)34(22-28-14-9-8-10-15-28)45-40(51)32(21-29-16-11-18-41-24-29)37-46-47-38-33(13-6-2)44-35(26-48(37)38)30-17-12-19-42-25-30/h11-12,16-19,24-28,31-32,34,36,49H,5-10,13-15,20-23H2,1-4H3,(H,43,50)(H,45,51).
What are the key properties of N-butyl-6-cyclohexyl-4-hydroxy-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?
N-butyl-6-cyclohexyl-4-hydroxy-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 696.94 g/mol, XLogP of 6.25, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-cyclohexyl-4-hydroxy-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 14787985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).