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

C41H50Cl2N2O7 — CID 25120419

IUPAC2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIInChI=1S/C41H50Cl2N2O7/c1-27-18-36(42)39(37(43)19-27)51-17-16-50-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(48)45(31-7-8-31)25-29-20-28(4-3-15-49-2)21-33(22-29)52-26-41(12-13-41)23-38(46)47/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,46,47)/t34-,35+/m1/s1
InChIKeyZPWZLFQVLHYFSM-GPOMZPHUSA-N
MW753.76 g/mol
LogP7.86
Rot. Bonds19

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

2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid (PubChem CID 25120419) has the molecular formula C41H50Cl2N2O7 and a molecular weight of 753.76 g/mol. Its IUPAC name is 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid
PubChem CID25120419
Molecular FormulaC41H50Cl2N2O7
Molecular Weight753.76 g/mol
Exact Mass752.30
IUPAC Name2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
InChIInChI=1S/C41H50Cl2N2O7/c1-27-18-36(42)39(37(43)19-27)51-17-16-50-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(48)45(31-7-8-31)25-29-20-28(4-3-15-49-2)21-33(22-29)52-26-41(12-13-41)23-38(46)47/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,46,47)/t34-,35+/m1/s1
InChIKeyZPWZLFQVLHYFSM-GPOMZPHUSA-N
XLogP7.86
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.76
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid (CID 25120419) is 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid is COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid?
The InChIKey is ZPWZLFQVLHYFSM-GPOMZPHUSA-N. The full InChI is InChI=1S/C41H50Cl2N2O7/c1-27-18-36(42)39(37(43)19-27)51-17-16-50-32-9-5-30(6-10-32)34-11-14-44-24-35(34)40(48)45(31-7-8-31)25-29-20-28(4-3-15-49-2)21-33(22-29)52-26-41(12-13-41)23-38(46)47/h5-6,9-10,18-22,31,34-35,44H,3-4,7-8,11-17,23-26H2,1-2H3,(H,46,47)/t34-,35+/m1/s1.
What are the key properties of 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid?
2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid has a molecular weight of 753.76 g/mol, XLogP of 7.86, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[[cyclopropyl-[(3R,4S)-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-3-carbonyl]amino]methyl]-5-(3-methoxypropyl)phenoxy]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 25120419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).