3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate

C26H31N3O5S — CID 67537484

IUPAC3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O5S/c1-20-27-15-17-29(20)16-8-18-34-25(30)26(31,21-9-4-2-5-10-21)22-13-14-23(19-22)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,15,17,22-23,28,31H,8,13-14,16,18-19H2,1H3/t22-,23?,26-/m0/s1
InChIKeyXDGJUIFLNFPOGP-XTHODOOASA-N
MW497.62 g/mol
LogP3.16
Rot. Bonds10

About 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate

3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 67537484) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID67537484
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O5S/c1-20-27-15-17-29(20)16-8-18-34-25(30)26(31,21-9-4-2-5-10-21)22-13-14-23(19-22)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,15,17,22-23,28,31H,8,13-14,16,18-19H2,1H3/t22-,23?,26-/m0/s1
InChIKeyXDGJUIFLNFPOGP-XTHODOOASA-N
XLogP3.16
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate (CID 67537484) is 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate is Cc1nccn1CCCOC(=O)[C@](O)(c1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is XDGJUIFLNFPOGP-XTHODOOASA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-20-27-15-17-29(20)16-8-18-34-25(30)26(31,21-9-4-2-5-10-21)22-13-14-23(19-22)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,15,17,22-23,28,31H,8,13-14,16,18-19H2,1H3/t22-,23?,26-/m0/s1.
What are the key properties of 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate?
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 497.62 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 67537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).