2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

C24H26N4O5S — CID 54640894

IUPAC2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1
InChIInChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22+/m1/s1
InChIKeyRYZOUXVVIYMMJY-VSKRKVRLSA-N
MW482.56 g/mol
LogP2.08
Rot. Bonds8

About 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide

2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (PubChem CID 54640894) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
PubChem CID54640894
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
SMILESCn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1
InChIInChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22+/m1/s1
InChIKeyRYZOUXVVIYMMJY-VSKRKVRLSA-N
XLogP2.08
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide (CID 54640894) is 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is Cn1cnc(S(=O)(=O)N[C@@H]2C=C[C@H](CC(=O)Nc3ccc(-c4ccccc4)cc3)O[C@H]2CO)c1.
What is the InChIKey of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
The InChIKey is RYZOUXVVIYMMJY-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-28-14-24(25-16-28)34(31,32)27-21-12-11-20(33-22(21)15-29)13-23(30)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,14,16,20-22,27,29H,13,15H2,1H3,(H,26,30)/t20-,21-,22+/m1/s1.
What are the key properties of 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide?
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide has a molecular weight of 482.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(1-methylimidazol-4-yl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 54640894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).