(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid

C28H22F5N3O7S — CID 130277865

IUPAC(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H22F5N3O7S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(37)38)34-25(39)16-8-11-21-20(12-16)35-26(27(29,30)31)36(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H,34,39)(H,37,38)/t19-/m0/s1
InChIKeyOJMAVJWPEUFBOE-IBGZPJMESA-N
MW639.56 g/mol
LogP5.16
Rot. Bonds9

About (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid

(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid (PubChem CID 130277865) has the molecular formula C28H22F5N3O7S and a molecular weight of 639.56 g/mol. Its IUPAC name is (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
PubChem CID130277865
Molecular FormulaC28H22F5N3O7S
Molecular Weight639.56 g/mol
Exact Mass639.11
IUPAC Name(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1
InChIInChI=1S/C28H22F5N3O7S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(37)38)34-25(39)16-8-11-21-20(12-16)35-26(27(29,30)31)36(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H,34,39)(H,37,38)/t19-/m0/s1
InChIKeyOJMAVJWPEUFBOE-IBGZPJMESA-N
XLogP5.16
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid (CID 130277865) is (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid is CCS(=O)(=O)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3c2OC(F)(F)O3)cc1.
What is the InChIKey of (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
The InChIKey is OJMAVJWPEUFBOE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H22F5N3O7S/c1-2-44(40,41)18-9-6-15(7-10-18)19(13-23(37)38)34-25(39)16-8-11-21-20(12-16)35-26(27(29,30)31)36(21)14-17-4-3-5-22-24(17)43-28(32,33)42-22/h3-12,19H,2,13-14H2,1H3,(H,34,39)(H,37,38)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid?
(3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid has a molecular weight of 639.56 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]-3-(4-ethylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 130277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).