[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C27H32Cl2N2O8 — CID 121466492

About [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121466492) has the molecular formula C27H32Cl2N2O8 and a molecular weight of 583.47 g/mol. Its IUPAC name is [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121466492
• Molecular Formula: C27H32Cl2N2O8
• Molecular Weight: 583.47 g/mol
• Exact Mass: 582.15
• IUPAC Name: [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2Cl)C2CCCC2)c1OCOC(C)=O
• InChI: InChI=1S/C27H32Cl2N2O8/c1-15(31-26(33)23-25(37-14-36-17(3)32)22(35-4)11-12-30-23)27(34)38-16(2)24(18-7-5-6-8-18)39-21-10-9-19(28)13-20(21)29/h9-13,15-16,18,24H,5-8,14H2,1-4H3,(H,31,33)/t15-,16-,24-/m0/s1
• InChIKey: WINNZAFGODBATL-YWTKSJFSSA-N
• XLogP: 4.98
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121466492) is [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccc(Cl)cc2Cl)C2CCCC2)c1OCOC(C)=O.

What is the InChIKey of [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is WINNZAFGODBATL-YWTKSJFSSA-N. The full InChI is InChI=1S/C27H32Cl2N2O8/c1-15(31-26(33)23-25(37-14-36-17(3)32)22(35-4)11-12-30-23)27(34)38-16(2)24(18-7-5-6-8-18)39-21-10-9-19(28)13-20(21)29/h9-13,15-16,18,24H,5-8,14H2,1-4H3,(H,31,33)/t15-,16-,24-/m0/s1.

What are the key properties of [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

[(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 583.47 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-cyclopentyl-1-(2,4-dichlorophenoxy)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121466492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).