2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid

C35H41NO4S — CID 23080390

IUPAC2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4ccc(OC)cc4)s3)cc2)cc1
InChIInChI=1S/C35H41NO4S/c1-4-6-28(7-5-2)29-14-18-32(19-15-29)40-25-27-8-12-30(13-9-27)34-21-20-33(41-34)23-36(24-35(37)38)22-26-10-16-31(39-3)17-11-26/h8-21,28H,4-7,22-25H2,1-3H3,(H,37,38)
InChIKeyOGVBFCIAVMNTHR-UHFFFAOYSA-N
MW571.78 g/mol
LogP8.77
Rot. Bonds16

About 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 23080390) has the molecular formula C35H41NO4S and a molecular weight of 571.78 g/mol. Its IUPAC name is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
PubChem CID23080390
Molecular FormulaC35H41NO4S
Molecular Weight571.78 g/mol
Exact Mass571.28
IUPAC Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4ccc(OC)cc4)s3)cc2)cc1
InChIInChI=1S/C35H41NO4S/c1-4-6-28(7-5-2)29-14-18-32(19-15-29)40-25-27-8-12-30(13-9-27)34-21-20-33(41-34)23-36(24-35(37)38)22-26-10-16-31(39-3)17-11-26/h8-21,28H,4-7,22-25H2,1-3H3,(H,37,38)
InChIKeyOGVBFCIAVMNTHR-UHFFFAOYSA-N
XLogP8.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 58655620
2-(chloromethyl)-5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene;[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methanol
CID 159030812
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655796
2-[1-(1H-benzimidazol-2-yl)but-3-enyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080350
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
carboxymethyl-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]-methyl-(phenylcarbamoyl)azanium
CID 87924094
2-[(4-methoxyphenyl)methyl-propylamino]acetic acid
CID 55026148
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]pentanamide
CID 119342011

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid (CID 23080390) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(CN(CC(=O)O)Cc4ccc(OC)cc4)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is OGVBFCIAVMNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO4S/c1-4-6-28(7-5-2)29-14-18-32(19-15-29)40-25-27-8-12-30(13-9-27)34-21-20-33(41-34)23-36(24-35(37)38)22-26-10-16-31(39-3)17-11-26/h8-21,28H,4-7,22-25H2,1-3H3,(H,37,38).
What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid?
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 571.78 g/mol, XLogP of 8.77, 16 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]thiophen-2-yl]methyl-[(4-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 23080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).