4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid

C38H42F2N2O6 — CID 175754709

IUPAC4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid
SMILESCOc1cc(F)cc(-c2cccc(-c3c(CNCCCC(=O)O)ccc(-c4cc(F)c(CNCCCC(=O)O)c(OC)c4)c3C)c2C)c1
InChIInChI=1S/C38H42F2N2O6/c1-23-30(26-16-28(39)20-29(17-26)47-3)8-5-9-32(23)38-24(2)31(13-12-25(38)21-41-14-6-10-36(43)44)27-18-34(40)33(35(19-27)48-4)22-42-15-7-11-37(45)46/h5,8-9,12-13,16-20,41-42H,6-7,10-11,14-15,21-22H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyDSRQPQINDATDBL-UHFFFAOYSA-N
MW660.76 g/mol
LogP7.51
Rot. Bonds17

About 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid

4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid (PubChem CID 175754709) has the molecular formula C38H42F2N2O6 and a molecular weight of 660.76 g/mol. Its IUPAC name is 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid
PubChem CID175754709
Molecular FormulaC38H42F2N2O6
Molecular Weight660.76 g/mol
Exact Mass660.30
IUPAC Name4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid
SMILESCOc1cc(F)cc(-c2cccc(-c3c(CNCCCC(=O)O)ccc(-c4cc(F)c(CNCCCC(=O)O)c(OC)c4)c3C)c2C)c1
InChIInChI=1S/C38H42F2N2O6/c1-23-30(26-16-28(39)20-29(17-26)47-3)8-5-9-32(23)38-24(2)31(13-12-25(38)21-41-14-6-10-36(43)44)27-18-34(40)33(35(19-27)48-4)22-42-15-7-11-37(45)46/h5,8-9,12-13,16-20,41-42H,6-7,10-11,14-15,21-22H2,1-4H3,(H,43,44)(H,45,46)
InChIKeyDSRQPQINDATDBL-UHFFFAOYSA-N
XLogP7.51
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid with MolForge

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Related Compounds

4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
CID 155463994
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrimidine-4-carboxamide
CID 155288557
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
[2-fluoro-4-[3-(3-fluoro-4-methylphenyl)-2-methylphenyl]-6-methoxyphenyl]methanamine
CID 159459194
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
CID 155379511
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
1-[4-[3-[3-[4-[(dimethylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]-N,N-dimethylmethanamine
CID 155464178
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid (CID 175754709) is 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid is COc1cc(F)cc(-c2cccc(-c3c(CNCCCC(=O)O)ccc(-c4cc(F)c(CNCCCC(=O)O)c(OC)c4)c3C)c2C)c1.
What is the InChIKey of 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid?
The InChIKey is DSRQPQINDATDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N2O6/c1-23-30(26-16-28(39)20-29(17-26)47-3)8-5-9-32(23)38-24(2)31(13-12-25(38)21-41-14-6-10-36(43)44)27-18-34(40)33(35(19-27)48-4)22-42-15-7-11-37(45)46/h5,8-9,12-13,16-20,41-42H,6-7,10-11,14-15,21-22H2,1-4H3,(H,43,44)(H,45,46).
What are the key properties of 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid?
4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid has a molecular weight of 660.76 g/mol, XLogP of 7.51, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(3-carboxypropylamino)methyl]-3-fluoro-5-methoxyphenyl]-2-[3-(3-fluoro-5-methoxyphenyl)-2-methylphenyl]-3-methylphenyl]methylamino]butanoic acid is sourced from PubChem (CID 175754709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).