N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide

C42H68ClN7O5 — CID 15539185

IUPACN-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC(O)C(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C42H68ClN7O5/c1-10-12-14-16-18-22-26-49(27-23-19-17-15-13-11-2)34(53)28-31(51)38(54)44-30-24-20-21-25-32(30)55-29-33(52)45-42(8,9)41(6,7)39-47-46-37-35(43)36(40(3,4)5)48-50(37)39/h20-21,24-25,31,48,51H,10-19,22-23,26-29H2,1-9H3,(H,44,54)(H,45,52)
InChIKeyYELXAKHNYHMHIC-UHFFFAOYSA-N
MW786.50 g/mol
LogP8.50
Rot. Bonds24

About N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide

N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide (PubChem CID 15539185) has the molecular formula C42H68ClN7O5 and a molecular weight of 786.50 g/mol. Its IUPAC name is N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide.

Molecular Properties

Compound NameN-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide
PubChem CID15539185
Molecular FormulaC42H68ClN7O5
Molecular Weight786.50 g/mol
Exact Mass785.50
IUPAC NameN-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CC(O)C(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C42H68ClN7O5/c1-10-12-14-16-18-22-26-49(27-23-19-17-15-13-11-2)34(53)28-31(51)38(54)44-30-24-20-21-25-32(30)55-29-33(52)45-42(8,9)41(6,7)39-47-46-37-35(43)36(40(3,4)5)48-50(37)39/h20-21,24-25,31,48,51H,10-19,22-23,26-29H2,1-9H3,(H,44,54)(H,45,52)
InChIKeyYELXAKHNYHMHIC-UHFFFAOYSA-N
XLogP8.50
TPSA153.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.50
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide?
The IUPAC name of N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide (CID 15539185) is N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide.
What is the SMILES notation for N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide?
The canonical SMILES for N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide is CCCCCCCCN(CCCCCCCC)C(=O)CC(O)C(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide?
The InChIKey is YELXAKHNYHMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68ClN7O5/c1-10-12-14-16-18-22-26-49(27-23-19-17-15-13-11-2)34(53)28-31(51)38(54)44-30-24-20-21-25-32(30)55-29-33(52)45-42(8,9)41(6,7)39-47-46-37-35(43)36(40(3,4)5)48-50(37)39/h20-21,24-25,31,48,51H,10-19,22-23,26-29H2,1-9H3,(H,44,54)(H,45,52).
What are the key properties of N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide?
N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide has a molecular weight of 786.50 g/mol, XLogP of 8.50, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-N',N'-dioctylbutanediamide is sourced from PubChem (CID 15539185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).