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]-3-(dodecylsulfonylamino)propanamide

C37H60ClN7O5S — CID 15539174

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]-3-(dodecylsulfonylamino)propanamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCCC(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C37H60ClN7O5S/c1-9-10-11-12-13-14-15-16-17-20-25-51(48,49)39-24-23-29(46)40-27-21-18-19-22-28(27)50-26-30(47)41-37(7,8)36(5,6)34-43-42-33-31(38)32(35(2,3)4)44-45(33)34/h18-19,21-22,39,44H,9-17,20,23-26H2,1-8H3,(H,40,46)(H,41,47)
InChIKeyFDPDDORLIDMMPW-UHFFFAOYSA-N
MW750.45 g/mol
LogP7.43
Rot. Bonds22

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]-3-(dodecylsulfonylamino)propanamide

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]-3-(dodecylsulfonylamino)propanamide (PubChem CID 15539174) has the molecular formula C37H60ClN7O5S and a molecular weight of 750.45 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]-3-(dodecylsulfonylamino)propanamide.

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]-3-(dodecylsulfonylamino)propanamide
PubChem CID15539174
Molecular FormulaC37H60ClN7O5S
Molecular Weight750.45 g/mol
Exact Mass749.41
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]-3-(dodecylsulfonylamino)propanamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCCC(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C37H60ClN7O5S/c1-9-10-11-12-13-14-15-16-17-20-25-51(48,49)39-24-23-29(46)40-27-21-18-19-22-28(27)50-26-30(47)41-37(7,8)36(5,6)34-43-42-33-31(38)32(35(2,3)4)44-45(33)34/h18-19,21-22,39,44H,9-17,20,23-26H2,1-8H3,(H,40,46)(H,41,47)
InChIKeyFDPDDORLIDMMPW-UHFFFAOYSA-N
XLogP7.43
TPSA159.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.45
LogP ≤ 57.43
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]-3-(dodecylsulfonylamino)propanamide with MolForge

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Related Compounds

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]butanamide
CID 20690040
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-methylpropanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(2-methylpropanoylamino)phenoxy]decanamide;N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(2-methylpropanoylamino)phenoxy]tetradecanamide
CID 91593173
3-[(4-acetamidophenoxy)sulfinylamino]-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]propanamide
CID 20689993
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide
CID 20690057
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide
CID 20690059
2-[2-[(2-acetamidoacetyl)amino]phenoxy]-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]decanamide
CID 20686505
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(methylcarbamoylamino)phenoxy]dodecanamide
CID 20690068
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate
CID 91020893
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide
CID 22950619
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[[2-(methanesulfonamido)acetyl]amino]phenoxy]decanamide;N-[2-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-1,2-dimethylcyclohexyl]-2-[2-(propanoylamino)phenoxy]decanamide
CID 91221007
N-(2-ethoxyphenyl)octanamide
CID 4158866
N-(2-butoxyphenyl)tetradecanamide
CID 54789601

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]-3-(dodecylsulfonylamino)propanamide?
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]-3-(dodecylsulfonylamino)propanamide (CID 15539174) 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]-3-(dodecylsulfonylamino)propanamide.
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]-3-(dodecylsulfonylamino)propanamide?
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]-3-(dodecylsulfonylamino)propanamide is CCCCCCCCCCCCS(=O)(=O)NCCC(=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]-3-(dodecylsulfonylamino)propanamide?
The InChIKey is FDPDDORLIDMMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60ClN7O5S/c1-9-10-11-12-13-14-15-16-17-20-25-51(48,49)39-24-23-29(46)40-27-21-18-19-22-28(27)50-26-30(47)41-37(7,8)36(5,6)34-43-42-33-31(38)32(35(2,3)4)44-45(33)34/h18-19,21-22,39,44H,9-17,20,23-26H2,1-8H3,(H,40,46)(H,41,47).
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]-3-(dodecylsulfonylamino)propanamide?
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]-3-(dodecylsulfonylamino)propanamide has a molecular weight of 750.45 g/mol, XLogP of 7.43, 22 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]-3-(dodecylsulfonylamino)propanamide is sourced from PubChem (CID 15539174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).