2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid

C33H36N2O4S — CID 58655704

IUPAC2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37)
InChIKeyQILFHPYFTPOOKI-UHFFFAOYSA-N
MW556.73 g/mol
LogP7.80
Rot. Bonds14

About 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 58655704) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID58655704
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37)
InChIKeyQILFHPYFTPOOKI-UHFFFAOYSA-N
XLogP7.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10697554
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(thiophen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2917799
3-hydroxy-5-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 3502624
5-(3-butoxyphenyl)-3-hydroxy-1-(3-pyridinylmethyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3545131
(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
3-[4-[[5-(4-Pyridin-2-ylpiperazine-1-carbonyl)thiophen-2-yl]methoxy]phenyl]hex-4-ynoic acid
CID 145949955
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499431
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71499451
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499479
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 76901379
4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3154071
5-(3-ethoxyphenyl)-3-hydroxy-1-(pyridin-3-ylmethyl)-4-(thiophen-2-ylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 3154074

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid (CID 58655704) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is QILFHPYFTPOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37).
What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 556.73 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 58655704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).