phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

C53H56Cl2N2O9 — CID 25121471

IUPACphenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@@H]2C[C@H]2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C53H56Cl2N2O9/c1-35-26-48(54)50(49(55)27-35)63-25-24-62-41-19-15-38(16-20-41)45-21-22-56(53(60)66-43-13-7-4-8-14-43)33-47(45)51(58)57(40-17-18-40)32-37-28-36(10-9-23-61-2)29-44(30-37)64-34-39-31-46(39)52(59)65-42-11-5-3-6-12-42/h3-8,11-16,19-20,26-30,39-40,45-47H,9-10,17-18,21-25,31-34H2,1-2H3/t39-,45+,46+,47-/m0/s1
InChIKeyYDFFWBXCUXQFTG-NZYMFKRDSA-N
MW935.94 g/mol
LogP10.75
Rot. Bonds20

About phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (PubChem CID 25121471) has the molecular formula C53H56Cl2N2O9 and a molecular weight of 935.94 g/mol. Its IUPAC name is phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
PubChem CID25121471
Molecular FormulaC53H56Cl2N2O9
Molecular Weight935.94 g/mol
Exact Mass934.34
IUPAC Namephenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@@H]2C[C@H]2C(=O)Oc2ccccc2)c1
InChIInChI=1S/C53H56Cl2N2O9/c1-35-26-48(54)50(49(55)27-35)63-25-24-62-41-19-15-38(16-20-41)45-21-22-56(53(60)66-43-13-7-4-8-14-43)33-47(45)51(58)57(40-17-18-40)32-37-28-36(10-9-23-61-2)29-44(30-37)64-34-39-31-46(39)52(59)65-42-11-5-3-6-12-42/h3-8,11-16,19-20,26-30,39-40,45-47H,9-10,17-18,21-25,31-34H2,1-2H3/t39-,45+,46+,47-/m0/s1
InChIKeyYDFFWBXCUXQFTG-NZYMFKRDSA-N
XLogP10.75
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.94
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (CID 25121471) is phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@@H]2C[C@H]2C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is YDFFWBXCUXQFTG-NZYMFKRDSA-N. The full InChI is InChI=1S/C53H56Cl2N2O9/c1-35-26-48(54)50(49(55)27-35)63-25-24-62-41-19-15-38(16-20-41)45-21-22-56(53(60)66-43-13-7-4-8-14-43)33-47(45)51(58)57(40-17-18-40)32-37-28-36(10-9-23-61-2)29-44(30-37)64-34-39-31-46(39)52(59)65-42-11-5-3-6-12-42/h3-8,11-16,19-20,26-30,39-40,45-47H,9-10,17-18,21-25,31-34H2,1-2H3/t39-,45+,46+,47-/m0/s1.
What are the key properties of phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?
phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 935.94 g/mol, XLogP of 10.75, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4S)-3-[cyclopropyl-[[3-(3-methoxypropyl)-5-[[(1R,2R)-2-phenoxycarbonylcyclopropyl]methoxy]phenyl]methyl]carbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 25121471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).