4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid

About 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid

4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid (PubChem CID 155464137) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name	4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid
PubChem CID	155464137
Molecular Formula	C34H44N2O3
Molecular Weight	528.74 g/mol
Exact Mass	528.34
IUPAC Name	4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid
SMILES	Cc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc(CNCCCC(=O)O)cc2)c1C
InChI	InChI=1S/C34H44N2O3/c1-24-14-15-25(2)36(24)21-8-22-39-33-12-6-11-32(27(33)4)31-10-5-9-30(26(31)3)29-18-16-28(17-19-29)23-35-20-7-13-34(37)38/h5-6,9-12,16-19,24-25,35H,7-8,13-15,20-23H2,1-4H3,(H,37,38)/t24-,25-/m1/s1
InChIKey	YZEZHQRKQSNINS-JWQCQUIFSA-N
XLogP	7.23
TPSA	61.80 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid?

The IUPAC name of 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid (CID 155464137) is 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid is Cc1c(OCCCN2[C@H](C)CC[C@H]2C)cccc1-c1cccc(-c2ccc(CNCCCC(=O)O)cc2)c1C.

What is the InChIKey of 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid?

The InChIKey is YZEZHQRKQSNINS-JWQCQUIFSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-24-14-15-25(2)36(24)21-8-22-39-33-12-6-11-32(27(33)4)31-10-5-9-30(26(31)3)29-18-16-28(17-19-29)23-35-20-7-13-34(37)38/h5-6,9-12,16-19,24-25,35H,7-8,13-15,20-23H2,1-4H3,(H,37,38)/t24-,25-/m1/s1.

What are the key properties of 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid?

4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid has a molecular weight of 528.74 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[3-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 155464137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).