2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide

C43H52N8O6S — CID 59943175

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)Nc3ccc(C#N)cc3)cc2OCOc2cc(C)nc3nc(SC(C)C)nn23)c(C(C)(C)CC)c1
InChIInChI=1S/C43H52N8O6S/c1-11-42(7,8)29-15-18-35(31(20-29)43(9,10)12-2)57-27(6)38(53)47-33-21-34(52)32(48-40(54)46-30-16-13-28(23-44)14-17-30)22-36(33)55-24-56-37-19-26(5)45-39-49-41(50-51(37)39)58-25(3)4/h13-22,25,27,52H,11-12,24H2,1-10H3,(H,47,53)(H2,46,48,54)
InChIKeyOZFKFUUZUXIJHI-UHFFFAOYSA-N
MW809.01 g/mol
LogP9.35
Rot. Bonds16

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide (PubChem CID 59943175) has the molecular formula C43H52N8O6S and a molecular weight of 809.01 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide
PubChem CID59943175
Molecular FormulaC43H52N8O6S
Molecular Weight809.01 g/mol
Exact Mass808.37
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)Nc3ccc(C#N)cc3)cc2OCOc2cc(C)nc3nc(SC(C)C)nn23)c(C(C)(C)CC)c1
InChIInChI=1S/C43H52N8O6S/c1-11-42(7,8)29-15-18-35(31(20-29)43(9,10)12-2)57-27(6)38(53)47-33-21-34(52)32(48-40(54)46-30-16-13-28(23-44)14-17-30)22-36(33)55-24-56-37-19-26(5)45-39-49-41(50-51(37)39)58-25(3)4/h13-22,25,27,52H,11-12,24H2,1-10H3,(H,47,53)(H2,46,48,54)
InChIKeyOZFKFUUZUXIJHI-UHFFFAOYSA-N
XLogP9.35
TPSA185.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 59.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(aminomethyl)phenyl]carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]propanamide
CID 20703013
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methoxyphenoxy)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 58587415
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(3-cyanophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 3342010
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
CID 14029125
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]propanamide
CID 22944855
1-(4-cyanophenyl)-3-[2-hydroxy-4-nitro-5-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]urea
CID 102116612
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide (CID 59943175) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide is CCC(C)(C)c1ccc(OC(C)C(=O)Nc2cc(O)c(NC(=O)Nc3ccc(C#N)cc3)cc2OCOc2cc(C)nc3nc(SC(C)C)nn23)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide?
The InChIKey is OZFKFUUZUXIJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O6S/c1-11-42(7,8)29-15-18-35(31(20-29)43(9,10)12-2)57-27(6)38(53)47-33-21-34(52)32(48-40(54)46-30-16-13-28(23-44)14-17-30)22-36(33)55-24-56-37-19-26(5)45-39-49-41(50-51(37)39)58-25(3)4/h13-22,25,27,52H,11-12,24H2,1-10H3,(H,47,53)(H2,46,48,54).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide has a molecular weight of 809.01 g/mol, XLogP of 9.35, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-[(5-methyl-2-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethoxy]phenyl]propanamide is sourced from PubChem (CID 59943175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).