(4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate

C37H42ClF3N4O7S2 — CID 172749976

About (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate

(4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate (PubChem CID 172749976) has the molecular formula C37H42ClF3N4O7S2 and a molecular weight of 811.35 g/mol. Its IUPAC name is (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

• Compound Name: (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate
• PubChem CID: 172749976
• Molecular Formula: C37H42ClF3N4O7S2
• Molecular Weight: 811.35 g/mol
• Exact Mass: 810.21
• IUPAC Name: (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)[C@@H](CCC(=O)[O-])C(=O)O)cc3F)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C37H42ClF3N4O7S2/c1-37(2,23-8-13-28(38)32(18-23)52-6)33-21-42-36(44(33)25-11-9-24(39)10-12-25)53-22-27-29(40)19-26(20-30(27)41)54(50,51)43(16-7-17-45(3,4)5)31(35(48)49)14-15-34(46)47/h8-13,18-21,31H,7,14-17,22H2,1-6H3,(H-,46,47,48,49)/t31-/m0/s1
• InChIKey: KFVUGVZCLGYXHS-HKBQPEDESA-N
• XLogP: 5.64
• TPSA: 141.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.35
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate?

The IUPAC name of (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate (CID 172749976) is (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate.

What is the SMILES notation for (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate?

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

What is the InChIKey of (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate?

The InChIKey is KFVUGVZCLGYXHS-HKBQPEDESA-N. The full InChI is InChI=1S/C37H42ClF3N4O7S2/c1-37(2,23-8-13-28(38)32(18-23)52-6)33-21-42-36(44(33)25-11-9-24(39)10-12-25)53-22-27-29(40)19-26(20-30(27)41)54(50,51)43(16-7-17-45(3,4)5)31(35(48)49)14-15-34(46)47/h8-13,18-21,31H,7,14-17,22H2,1-6H3,(H-,46,47,48,49)/t31-/m0/s1.

What are the key properties of (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate?

(4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 811.35 g/mol, XLogP of 5.64, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 172749976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).