1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid

C28H24ClN3O6S — CID 25069989

IUPAC1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClN3O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)39(37,38)32(17-16-31-15-14-30-25(31)26(33)34)28(27(35)36)18-24(28)21-4-2-1-3-5-21/h1-15,24H,16-18H2,(H,33,34)(H,35,36)/t24-,28+/m0/s1
InChIKeyIGZREBFDRTVOEN-RBJSKKJNSA-N
MW566.04 g/mol
LogP4.60
Rot. Bonds10

About 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid

1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid (PubChem CID 25069989) has the molecular formula C28H24ClN3O6S and a molecular weight of 566.04 g/mol. Its IUPAC name is 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid
PubChem CID25069989
Molecular FormulaC28H24ClN3O6S
Molecular Weight566.04 g/mol
Exact Mass565.11
IUPAC Name1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClN3O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)39(37,38)32(17-16-31-15-14-30-25(31)26(33)34)28(27(35)36)18-24(28)21-4-2-1-3-5-21/h1-15,24H,16-18H2,(H,33,34)(H,35,36)/t24-,28+/m0/s1
InChIKeyIGZREBFDRTVOEN-RBJSKKJNSA-N
XLogP4.60
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.04
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid?
The IUPAC name of 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid (CID 25069989) is 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid?
The canonical SMILES for 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid is O=C(O)c1nccn1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid?
The InChIKey is IGZREBFDRTVOEN-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H24ClN3O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)39(37,38)32(17-16-31-15-14-30-25(31)26(33)34)28(27(35)36)18-24(28)21-4-2-1-3-5-21/h1-15,24H,16-18H2,(H,33,34)(H,35,36)/t24-,28+/m0/s1.
What are the key properties of 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid?
1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid has a molecular weight of 566.04 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid is sourced from PubChem (CID 25069989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).