[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H26Cl2F2N2O7 — CID 121463694

About [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121463694) has the molecular formula C28H26Cl2F2N2O7 and a molecular weight of 611.43 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 121463694
• Molecular Formula: C28H26Cl2F2N2O7
• Molecular Weight: 611.43 g/mol
• Exact Mass: 610.11
• IUPAC Name: [(2S)-1,1-bis(4-chloro-3-fluorophenyl)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(c2ccc(Cl)c(F)c2)c2ccc(Cl)c(F)c2)c1OCOC(C)=O
• InChI: InChI=1S/C28H26Cl2F2N2O7/c1-14(34-27(36)25-26(40-13-39-16(3)35)23(38-4)9-10-33-25)28(37)41-15(2)24(17-5-7-19(29)21(31)11-17)18-6-8-20(30)22(32)12-18/h5-12,14-15,24H,13H2,1-4H3,(H,34,36)/t14-,15-/m0/s1
• InChIKey: JWDQAGDSXLSPLM-GJZGRUSLSA-N
• XLogP: 5.46
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.43
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121463694) is [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

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

The canonical SMILES for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)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(c2ccc(Cl)c(F)c2)c2ccc(Cl)c(F)c2)c1OCOC(C)=O.

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

The InChIKey is JWDQAGDSXLSPLM-GJZGRUSLSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O7/c1-14(34-27(36)25-26(40-13-39-16(3)35)23(38-4)9-10-33-25)28(37)41-15(2)24(17-5-7-19(29)21(31)11-17)18-6-8-20(30)22(32)12-18/h5-12,14-15,24H,13H2,1-4H3,(H,34,36)/t14-,15-/m0/s1.

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

[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 611.43 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121463694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).