cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

C40H48Cl2N2O7 — CID 25122183

About cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 25122183) has the molecular formula C40H48Cl2N2O7 and a molecular weight of 739.74 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 25122183
• Molecular Formula: C40H48Cl2N2O7
• Molecular Weight: 739.74 g/mol
• Exact Mass: 738.28
• IUPAC Name: cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
• InChI: InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
• InChIKey: CGKWKTZGGPMTQN-AQZQMVTRSA-N
• XLogP: 7.32
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.74
LogP ≤ 5	7.32
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 cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 25122183) is cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1.

What is the InChIKey of cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is CGKWKTZGGPMTQN-AQZQMVTRSA-N. The full InChI is InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1.

What are the key properties of cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid?

cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 739.74 g/mol, XLogP of 7.32, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25122183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).