phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate

C26H31N3O5S — CID 90924720

IUPACphenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate
SMILESCc1nccn1CCC[C@](O)(C(=O)Oc1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O5S/c1-20-27-16-18-29(20)17-8-15-26(31,25(30)34-23-9-4-2-5-10-23)21-13-14-22(19-21)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,16,18,21-22,28,31H,8,13-15,17,19H2,1H3/t21-,22?,26+/m0/s1
InChIKeyVURVWTTWXIHKBT-GNBZNTSPSA-N
MW497.62 g/mol
LogP3.46
Rot. Bonds10

About phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate

phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate (PubChem CID 90924720) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate.

Molecular Properties

Compound Namephenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate
PubChem CID90924720
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Namephenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate
SMILESCc1nccn1CCC[C@](O)(C(=O)Oc1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H31N3O5S/c1-20-27-16-18-29(20)17-8-15-26(31,25(30)34-23-9-4-2-5-10-23)21-13-14-22(19-21)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,16,18,21-22,28,31H,8,13-15,17,19H2,1H3/t21-,22?,26+/m0/s1
InChIKeyVURVWTTWXIHKBT-GNBZNTSPSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate?
The IUPAC name of phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate (CID 90924720) is phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate.
What is the SMILES notation for phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate?
The canonical SMILES for phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate is Cc1nccn1CCC[C@](O)(C(=O)Oc1ccccc1)[C@H]1CCC(NS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate?
The InChIKey is VURVWTTWXIHKBT-GNBZNTSPSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-20-27-16-18-29(20)17-8-15-26(31,25(30)34-23-9-4-2-5-10-23)21-13-14-22(19-21)28-35(32,33)24-11-6-3-7-12-24/h2-7,9-12,16,18,21-22,28,31H,8,13-15,17,19H2,1H3/t21-,22?,26+/m0/s1.
What are the key properties of phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate?
phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate has a molecular weight of 497.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-5-(2-methylimidazol-1-yl)pentanoate is sourced from PubChem (CID 90924720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).