3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid

C29H23F2N5O5S — CID 21043145

IUPAC3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(F)c(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1F)c1ccccc1
InChIInChI=1S/C29H23F2N5O5S/c30-21-15-26(42(40,41)36-25(16-27(37)38)17-7-2-1-3-8-17)22(31)14-20(21)18-9-6-10-19(13-18)32-29(39)35-28-33-23-11-4-5-12-24(23)34-28/h1-15,25,36H,16H2,(H,37,38)(H3,32,33,34,35,39)
InChIKeyVTHJIHOBQAMCBW-UHFFFAOYSA-N
MW591.60 g/mol
LogP5.65
Rot. Bonds9

About 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 21043145) has the molecular formula C29H23F2N5O5S and a molecular weight of 591.60 g/mol. Its IUPAC name is 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID21043145
Molecular FormulaC29H23F2N5O5S
Molecular Weight591.60 g/mol
Exact Mass591.14
IUPAC Name3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc(F)c(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1F)c1ccccc1
InChIInChI=1S/C29H23F2N5O5S/c30-21-15-26(42(40,41)36-25(16-27(37)38)17-7-2-1-3-8-17)22(31)14-20(21)18-9-6-10-19(13-18)32-29(39)35-28-33-23-11-4-5-12-24(23)34-28/h1-15,25,36H,16H2,(H,37,38)(H3,32,33,34,35,39)
InChIKeyVTHJIHOBQAMCBW-UHFFFAOYSA-N
XLogP5.65
TPSA153.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 22092672
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
CID 142047469
(2S)-N-(1H-benzimidazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 27649237
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-phenyl-3-[[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 21043153

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid (CID 21043145) is 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)CC(NS(=O)(=O)c1cc(F)c(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1F)c1ccccc1.
What is the InChIKey of 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is VTHJIHOBQAMCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N5O5S/c30-21-15-26(42(40,41)36-25(16-27(37)38)17-7-2-1-3-8-17)22(31)14-20(21)18-9-6-10-19(13-18)32-29(39)35-28-33-23-11-4-5-12-24(23)34-28/h1-15,25,36H,16H2,(H,37,38)(H3,32,33,34,35,39).
What are the key properties of 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 591.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 21043145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).