methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate

C33H34BrClF3N3O5S2 — CID 67237163

About methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate

methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate (PubChem CID 67237163) has the molecular formula C33H34BrClF3N3O5S2 and a molecular weight of 789.14 g/mol. Its IUPAC name is methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate
• PubChem CID: 67237163
• Molecular Formula: C33H34BrClF3N3O5S2
• Molecular Weight: 789.14 g/mol
• Exact Mass: 787.08
• IUPAC Name: methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate
• SMILES: COC(=O)[C@@H](C)N(CCCBr)S(=O)(=O)c1cc(F)c(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1
• InChI: InChI=1S/C33H34BrClF3N3O5S2/c1-20(31(42)46-5)40(14-6-13-34)48(43,44)24-16-27(37)25(28(38)17-24)19-47-32-39-18-30(41(32)23-10-8-22(36)9-11-23)33(2,3)21-7-12-26(35)29(15-21)45-4/h7-12,15-18,20H,6,13-14,19H2,1-5H3/t20-/m1/s1
• InChIKey: UZZRXKLBZPAHIJ-HXUWFJFHSA-N
• XLogP: 7.91
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.14
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate?

The IUPAC name of methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate (CID 67237163) is methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate.

What is the SMILES notation for methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate?

The canonical SMILES for methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate is COC(=O)[C@@H](C)N(CCCBr)S(=O)(=O)c1cc(F)c(CSc2ncc(C(C)(C)c3ccc(Cl)c(OC)c3)n2-c2ccc(F)cc2)c(F)c1.

What is the InChIKey of methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate?

The InChIKey is UZZRXKLBZPAHIJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H34BrClF3N3O5S2/c1-20(31(42)46-5)40(14-6-13-34)48(43,44)24-16-27(37)25(28(38)17-24)19-47-32-39-18-30(41(32)23-10-8-22(36)9-11-23)33(2,3)21-7-12-26(35)29(15-21)45-4/h7-12,15-18,20H,6,13-14,19H2,1-5H3/t20-/m1/s1.

What are the key properties of methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate?

methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate has a molecular weight of 789.14 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-bromopropyl-[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67237163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).