2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide

C42H60ClN7O5 — CID 15539186

IUPAC2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)NCC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c(C(C)(C)CC)c1
InChIInChI=1S/C42H60ClN7O5/c1-14-39(6,7)26-20-21-29(27(22-26)40(8,9)15-2)54-24-32(52)44-23-31(51)45-28-18-16-17-19-30(28)55-25-33(53)46-42(12,13)41(10,11)37-48-47-36-34(43)35(38(3,4)5)49-50(36)37/h16-22,49H,14-15,23-25H2,1-13H3,(H,44,52)(H,45,51)(H,46,53)
InChIKeyYMFXALNQNOROOA-UHFFFAOYSA-N
MW778.44 g/mol
LogP7.77
Rot. Bonds16

About 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide

2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide (PubChem CID 15539186) has the molecular formula C42H60ClN7O5 and a molecular weight of 778.44 g/mol. Its IUPAC name is 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide.

Molecular Properties

Compound Name2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide
PubChem CID15539186
Molecular FormulaC42H60ClN7O5
Molecular Weight778.44 g/mol
Exact Mass777.43
IUPAC Name2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)NCC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c(C(C)(C)CC)c1
InChIInChI=1S/C42H60ClN7O5/c1-14-39(6,7)26-20-21-29(27(22-26)40(8,9)15-2)54-24-32(52)44-23-31(51)45-28-18-16-17-19-30(28)55-25-33(53)46-42(12,13)41(10,11)37-48-47-36-34(43)35(38(3,4)5)49-50(36)37/h16-22,49H,14-15,23-25H2,1-13H3,(H,44,52)(H,45,51)(H,46,53)
InChIKeyYMFXALNQNOROOA-UHFFFAOYSA-N
XLogP7.77
TPSA151.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.44
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide?
The IUPAC name of 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide (CID 15539186) is 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide.
What is the SMILES notation for 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide?
The canonical SMILES for 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide is CCC(C)(C)c1ccc(OCC(=O)NCC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide?
The InChIKey is YMFXALNQNOROOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60ClN7O5/c1-14-39(6,7)26-20-21-29(27(22-26)40(8,9)15-2)54-24-32(52)44-23-31(51)45-28-18-16-17-19-30(28)55-25-33(53)46-42(12,13)41(10,11)37-48-47-36-34(43)35(38(3,4)5)49-50(36)37/h16-22,49H,14-15,23-25H2,1-13H3,(H,44,52)(H,45,51)(H,46,53).
What are the key properties of 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide?
2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide has a molecular weight of 778.44 g/mol, XLogP of 7.77, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-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]acetamide is sourced from PubChem (CID 15539186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).