(2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate

C35H40Cl2F2N4O5S2 — CID 172706542

About (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate

(2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate (PubChem CID 172706542) has the molecular formula C35H40Cl2F2N4O5S2 and a molecular weight of 769.76 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate.

Molecular Properties

• Compound Name: (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate
• PubChem CID: 172706542
• Molecular Formula: C35H40Cl2F2N4O5S2
• Molecular Weight: 769.76 g/mol
• Exact Mass: 768.18
• IUPAC Name: (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)[O-])cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C35H40Cl2F2N4O5S2/c1-35(2,22-10-15-27(36)31(17-22)48-6)32-20-40-34(42(32)24-13-11-23(38)12-14-24)49-21-26-28(37)18-25(19-29(26)39)50(46,47)41-30(33(44)45)9-7-8-16-43(3,4)5/h10-15,17-20,30,41H,7-9,16,21H2,1-6H3/t30-/m0/s1
• InChIKey: DQWHJLIEJDXGGZ-PMERELPUSA-N
• XLogP: 6.36
• TPSA: 113.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate?

The IUPAC name of (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate (CID 172706542) is (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate.

What is the SMILES notation for (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate?

The canonical SMILES for (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)[O-])cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate?

The InChIKey is DQWHJLIEJDXGGZ-PMERELPUSA-N. The full InChI is InChI=1S/C35H40Cl2F2N4O5S2/c1-35(2,22-10-15-27(36)31(17-22)48-6)32-20-40-34(42(32)24-13-11-23(38)12-14-24)49-21-26-28(37)18-25(19-29(26)39)50(46,47)41-30(33(44)45)9-7-8-16-43(3,4)5/h10-15,17-20,30,41H,7-9,16,21H2,1-6H3/t30-/m0/s1.

What are the key properties of (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate?

(2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate has a molecular weight of 769.76 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorophenyl]sulfonylamino]-6-(trimethylazaniumyl)hexanoate is sourced from PubChem (CID 172706542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).