4-[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-diethylbutanoic acid

C43H56Cl2N2O7 — CID 25119356

IUPAC4-[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-diethylbutanoic acid
SMILESCCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIInChI=1S/C43H56Cl2N2O7/c1-5-43(6-2,42(49)50)16-19-52-35-25-30(8-7-18-51-4)24-31(26-35)28-47(33-11-12-33)41(48)37-27-46-17-15-36(37)32-9-13-34(14-10-32)53-20-21-54-40-38(44)22-29(3)23-39(40)45/h9-10,13-14,22-26,33,36-37,46H,5-8,11-12,15-21,27-28H2,1-4H3,(H,49,50)/t36-,37+/m1/s1
InChIKeyCGMNUBKHKAKYOW-AARKOHAPSA-N
MW783.83 g/mol
LogP8.88
Rot. Bonds21

About 4-[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-diethylbutanoic acid

4-[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-diethylbutanoic acid (PubChem CID 25119356) has the molecular formula C43H56Cl2N2O7 and a molecular weight of 783.83 g/mol. Its IUPAC name is 4-[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-diethylbutanoic acid.

Molecular Properties

Compound Name4-[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-diethylbutanoic acid
PubChem CID25119356
Molecular FormulaC43H56Cl2N2O7
Molecular Weight783.83 g/mol
Exact Mass782.35
IUPAC Name4-[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-diethylbutanoic acid
SMILESCCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
InChIInChI=1S/C43H56Cl2N2O7/c1-5-43(6-2,42(49)50)16-19-52-35-25-30(8-7-18-51-4)24-31(26-35)28-47(33-11-12-33)41(48)37-27-46-17-15-36(37)32-9-13-34(14-10-32)53-20-21-54-40-38(44)22-29(3)23-39(40)45/h9-10,13-14,22-26,33,36-37,46H,5-8,11-12,15-21,27-28H2,1-4H3,(H,49,50)/t36-,37+/m1/s1
InChIKeyCGMNUBKHKAKYOW-AARKOHAPSA-N
XLogP8.88
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.83
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[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-diethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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-diethylbutanoic acid?
The IUPAC name of 4-[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-diethylbutanoic acid (CID 25119356) is 4-[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-diethylbutanoic acid.
What is the SMILES notation for 4-[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-diethylbutanoic acid?
The canonical SMILES for 4-[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-diethylbutanoic acid is CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O.
What is the InChIKey of 4-[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-diethylbutanoic acid?
The InChIKey is CGMNUBKHKAKYOW-AARKOHAPSA-N. The full InChI is InChI=1S/C43H56Cl2N2O7/c1-5-43(6-2,42(49)50)16-19-52-35-25-30(8-7-18-51-4)24-31(26-35)28-47(33-11-12-33)41(48)37-27-46-17-15-36(37)32-9-13-34(14-10-32)53-20-21-54-40-38(44)22-29(3)23-39(40)45/h9-10,13-14,22-26,33,36-37,46H,5-8,11-12,15-21,27-28H2,1-4H3,(H,49,50)/t36-,37+/m1/s1.
What are the key properties of 4-[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-diethylbutanoic acid?
4-[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-diethylbutanoic acid has a molecular weight of 783.83 g/mol, XLogP of 8.88, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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-diethylbutanoic acid is sourced from PubChem (CID 25119356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).