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

C68H105Cl2N13O8S — CID 91221007

IUPACN-[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
SMILESCCCCCCCCC(Oc1ccccc1NC(=O)CC)C(=O)NC1(C)CCCCC1(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCC(Oc1ccccc1NC(=O)CNS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H53ClN6O3.C33H52ClN7O5S/c1-8-10-11-12-13-14-21-26(45-25-20-16-15-19-24(25)37-27(43)9-2)31(44)38-35(7)23-18-17-22-34(35,6)32-40-39-30-28(36)29(33(3,4)5)41-42(30)32;1-10-11-12-13-14-15-20-24(46-23-19-17-16-18-22(23)36-25(42)21-35-47(9,44)45)29(43)37-33(7,8)32(5,6)30-39-38-28-26(34)27(31(2,3)4)40-41(28)30/h15-16,19-20,26,41H,8-14,17-18,21-23H2,1-7H3,(H,37,43)(H,38,44);16-19,24,35,40H,10-15,20-21H2,1-9H3,(H,36,42)(H,37,43)
InChIKeyKASRBHVJEAZISZ-UHFFFAOYSA-N
MW1335.64 g/mol
LogP14.13
Rot. Bonds31

About 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

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 (PubChem CID 91221007) has the molecular formula C68H105Cl2N13O8S and a molecular weight of 1335.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID91221007
Molecular FormulaC68H105Cl2N13O8S
Molecular Weight1335.64 g/mol
Exact Mass1333.73
IUPAC NameN-[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
SMILESCCCCCCCCC(Oc1ccccc1NC(=O)CC)C(=O)NC1(C)CCCCC1(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCC(Oc1ccccc1NC(=O)CNS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C35H53ClN6O3.C33H52ClN7O5S/c1-8-10-11-12-13-14-21-26(45-25-20-16-15-19-24(25)37-27(43)9-2)31(44)38-35(7)23-18-17-22-34(35,6)32-40-39-30-28(36)29(33(3,4)5)41-42(30)32;1-10-11-12-13-14-15-20-24(46-23-19-17-16-18-22(23)36-25(42)21-35-47(9,44)45)29(43)37-33(7,8)32(5,6)30-39-38-28-26(34)27(31(2,3)4)40-41(28)30/h15-16,19-20,26,41H,8-14,17-18,21-23H2,1-7H3,(H,37,43)(H,38,44);16-19,24,35,40H,10-15,20-21H2,1-9H3,(H,36,42)(H,37,43)
InChIKeyKASRBHVJEAZISZ-UHFFFAOYSA-N
XLogP14.13
TPSA272.99 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.64
LogP ≤ 514.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[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
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-[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
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-(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
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
2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 23547559
2-(butylsulfonylamino)-N-(2-propan-2-yloxyphenyl)acetamide
CID 112999026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(Oc1ccccc1NC(=O)CC)C(=O)NC1(C)CCCCC1(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.CCCCCCCCC(Oc1ccccc1NC(=O)CNS(C)(=O)=O)C(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.
What is the InChIKey of 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?
The InChIKey is KASRBHVJEAZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53ClN6O3.C33H52ClN7O5S/c1-8-10-11-12-13-14-21-26(45-25-20-16-15-19-24(25)37-27(43)9-2)31(44)38-35(7)23-18-17-22-34(35,6)32-40-39-30-28(36)29(33(3,4)5)41-42(30)32;1-10-11-12-13-14-15-20-24(46-23-19-17-16-18-22(23)36-25(42)21-35-47(9,44)45)29(43)37-33(7,8)32(5,6)30-39-38-28-26(34)27(31(2,3)4)40-41(28)30/h15-16,19-20,26,41H,8-14,17-18,21-23H2,1-7H3,(H,37,43)(H,38,44);16-19,24,35,40H,10-15,20-21H2,1-9H3,(H,36,42)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 1335.64 g/mol, XLogP of 14.13, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91221007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).