(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate

C36H42ClF3N4O5S2 — CID 172804959

About (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate

(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate (PubChem CID 172804959) has the molecular formula C36H42ClF3N4O5S2 and a molecular weight of 767.34 g/mol. Its IUPAC name is (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate
• PubChem CID: 172804959
• Molecular Formula: C36H42ClF3N4O5S2
• Molecular Weight: 767.34 g/mol
• Exact Mass: 766.22
• IUPAC Name: (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(C)[C@H](CCCC[N+](C)(C)C)C(=O)[O-])cc3F)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C36H42ClF3N4O5S2/c1-36(2,23-11-16-28(37)32(18-23)49-7)33-21-41-35(43(33)25-14-12-24(38)13-15-25)50-22-27-29(39)19-26(20-30(27)40)51(47,48)42(3)31(34(45)46)10-8-9-17-44(4,5)6/h11-16,18-21,31H,8-10,17,22H2,1-7H3/t31-/m1/s1
• InChIKey: RJPRZNOVXHBSQL-WJOKGBTCSA-N
• XLogP: 6.19
• TPSA: 104.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.34
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
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 (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate?

The IUPAC name of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate (CID 172804959) is (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate.

What is the SMILES notation for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate?

The canonical SMILES for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(C)[C@H](CCCC[N+](C)(C)C)C(=O)[O-])cc3F)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate?

The InChIKey is RJPRZNOVXHBSQL-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H42ClF3N4O5S2/c1-36(2,23-11-16-28(37)32(18-23)49-7)33-21-41-35(43(33)25-14-12-24(38)13-15-25)50-22-27-29(39)19-26(20-30(27)40)51(47,48)42(3)31(34(45)46)10-8-9-17-44(4,5)6/h11-16,18-21,31H,8-10,17,22H2,1-7H3/t31-/m1/s1.

What are the key properties of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate?

(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate has a molecular weight of 767.34 g/mol, XLogP of 6.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-methylamino]-6-(trimethylazaniumyl)hexanoate is sourced from PubChem (CID 172804959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).