2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide

C34H46N8O3S — CID 20652926

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)Nc2ccc(N3N=C(N4CCCC4)C(Sc4nnnn4C)C3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H46N8O3S/c1-9-33(4,5)23-13-18-27(26(21-23)34(6,7)10-2)45-22(3)30(43)35-24-14-16-25(17-15-24)42-31(44)28(46-32-36-38-39-40(32)8)29(37-42)41-19-11-12-20-41/h13-18,21-22,28H,9-12,19-20H2,1-8H3,(H,35,43)
InChIKeyWCTZHPFYPAULHG-UHFFFAOYSA-N
MW646.86 g/mol
LogP5.91
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide (PubChem CID 20652926) has the molecular formula C34H46N8O3S and a molecular weight of 646.86 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide
PubChem CID20652926
Molecular FormulaC34H46N8O3S
Molecular Weight646.86 g/mol
Exact Mass646.34
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide
SMILESCCC(C)(C)c1ccc(OC(C)C(=O)Nc2ccc(N3N=C(N4CCCC4)C(Sc4nnnn4C)C3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C34H46N8O3S/c1-9-33(4,5)23-13-18-27(26(21-23)34(6,7)10-2)45-22(3)30(43)35-24-14-16-25(17-15-24)42-31(44)28(46-32-36-38-39-40(32)8)29(37-42)41-19-11-12-20-41/h13-18,21-22,28H,9-12,19-20H2,1-8H3,(H,35,43)
InChIKeyWCTZHPFYPAULHG-UHFFFAOYSA-N
XLogP5.91
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide with MolForge

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
CID 135680190
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(4-indazol-1-yl-3-oxo-5-pyrrolidin-1-yl-1H-pyrazol-2-yl)phenyl]butanamide
CID 22748364
2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166790
(2R)-2-(2,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100504761
(2S)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 100516543
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
CID 21447918
(2R)-2-(2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550758
(2S)-2-(2-propan-2-ylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100505519
(2S)-2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100506199
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[6-ethoxy-7-(4-hydroxyphenyl)iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]phenyl]propanamide
CID 135722072

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide (CID 20652926) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide is CCC(C)(C)c1ccc(OC(C)C(=O)Nc2ccc(N3N=C(N4CCCC4)C(Sc4nnnn4C)C3=O)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide?
The InChIKey is WCTZHPFYPAULHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O3S/c1-9-33(4,5)23-13-18-27(26(21-23)34(6,7)10-2)45-22(3)30(43)35-24-14-16-25(17-15-24)42-31(44)28(46-32-36-38-39-40(32)8)29(37-42)41-19-11-12-20-41/h13-18,21-22,28H,9-12,19-20H2,1-8H3,(H,35,43).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide has a molecular weight of 646.86 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(1-methyltetrazol-5-yl)sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 20652926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).