4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid

C23H31F2N3O3S — CID 91556819

IUPAC4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid
SMILESCCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C23H31F2N3O3S/c1-5-7-19-27-16(6-2)17(11-26-22(29)18(32)10-13(3)4)28(19)12-14-8-9-15(23(30)31)21(25)20(14)24/h8-9,13,18,32H,5-7,10-12H2,1-4H3,(H,26,29)(H,30,31)/t18-/m0/s1
InChIKeyAYMNEDQMKKVOLL-SFHVURJKSA-N
MW467.58 g/mol
LogP4.38
Rot. Bonds11

About 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid

4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid (PubChem CID 91556819) has the molecular formula C23H31F2N3O3S and a molecular weight of 467.58 g/mol. Its IUPAC name is 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid
PubChem CID91556819
Molecular FormulaC23H31F2N3O3S
Molecular Weight467.58 g/mol
Exact Mass467.21
IUPAC Name4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid
SMILESCCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C23H31F2N3O3S/c1-5-7-19-27-16(6-2)17(11-26-22(29)18(32)10-13(3)4)28(19)12-14-8-9-15(23(30)31)21(25)20(14)24/h8-9,13,18,32H,5-7,10-12H2,1-4H3,(H,26,29)(H,30,31)/t18-/m0/s1
InChIKeyAYMNEDQMKKVOLL-SFHVURJKSA-N
XLogP4.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid (CID 91556819) is 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid is CCCc1nc(CC)c(CNC(=O)[C@@H](S)CC(C)C)n1Cc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid?
The InChIKey is AYMNEDQMKKVOLL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31F2N3O3S/c1-5-7-19-27-16(6-2)17(11-26-22(29)18(32)10-13(3)4)28(19)12-14-8-9-15(23(30)31)21(25)20(14)24/h8-9,13,18,32H,5-7,10-12H2,1-4H3,(H,26,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid?
4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid has a molecular weight of 467.58 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]-2-propylimidazol-1-yl]methyl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 91556819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).