5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid

C42H54Cl2N2O7 — CID 25121469

About 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid

5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 25121469) has the molecular formula C42H54Cl2N2O7 and a molecular weight of 769.81 g/mol. Its IUPAC name is 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid
• PubChem CID: 25121469
• Molecular Formula: C42H54Cl2N2O7
• Molecular Weight: 769.81 g/mol
• Exact Mass: 768.33
• IUPAC Name: 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C42H54Cl2N2O7/c1-28-21-37(43)39(38(44)22-28)53-20-19-52-33-12-8-31(9-13-33)35-14-16-45-26-36(35)40(47)46(32-10-11-32)27-30-23-29(7-5-17-50-4)24-34(25-30)51-18-6-15-42(2,3)41(48)49/h8-9,12-13,21-25,32,35-36,45H,5-7,10-11,14-20,26-27H2,1-4H3,(H,48,49)/t35-,36+/m1/s1
• InChIKey: NASKVDWGYKOGBO-XDSPJLLDSA-N
• XLogP: 8.49
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.81
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid?

The IUPAC name of 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid (CID 25121469) is 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid.

What is the SMILES notation for 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid?

The canonical SMILES for 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1.

What is the InChIKey of 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid?

The InChIKey is NASKVDWGYKOGBO-XDSPJLLDSA-N. The full InChI is InChI=1S/C42H54Cl2N2O7/c1-28-21-37(43)39(38(44)22-28)53-20-19-52-33-12-8-31(9-13-33)35-14-16-45-26-36(35)40(47)46(32-10-11-32)27-30-23-29(7-5-17-50-4)24-34(25-30)51-18-6-15-42(2,3)41(48)49/h8-9,12-13,21-25,32,35-36,45H,5-7,10-11,14-20,26-27H2,1-4H3,(H,48,49)/t35-,36+/m1/s1.

What are the key properties of 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid?

5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 769.81 g/mol, XLogP of 8.49, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 25121469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).