(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide

C27H25BrN6O6S — CID 177375298

IUPAC(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
SMILESO=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCN3C(=O)C4C=CC(Br)=CC4C3=O)nn2)cc1
InChIInChI=1S/C27H25BrN6O6S/c28-18-6-11-22-23(15-18)27(37)33(26(22)36)13-12-19-16-34(32-29-19)20-7-9-21(10-8-20)41(39,40)31-24(25(35)30-38)14-17-4-2-1-3-5-17/h1-11,15-16,22-24,31,38H,12-14H2,(H,30,35)/t22?,23?,24-/m1/s1
InChIKeyALSQZTQILZKZEL-KXTRFFEISA-N
MW641.50 g/mol
LogP1.65
Rot. Bonds10

About (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide

(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide (PubChem CID 177375298) has the molecular formula C27H25BrN6O6S and a molecular weight of 641.50 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
PubChem CID177375298
Molecular FormulaC27H25BrN6O6S
Molecular Weight641.50 g/mol
Exact Mass640.07
IUPAC Name(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
SMILESO=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCN3C(=O)C4C=CC(Br)=CC4C3=O)nn2)cc1
InChIInChI=1S/C27H25BrN6O6S/c28-18-6-11-22-23(15-18)27(37)33(26(22)36)13-12-19-16-34(32-29-19)20-7-9-21(10-8-20)41(39,40)31-24(25(35)30-38)14-17-4-2-1-3-5-17/h1-11,15-16,22-24,31,38H,12-14H2,(H,30,35)/t22?,23?,24-/m1/s1
InChIKeyALSQZTQILZKZEL-KXTRFFEISA-N
XLogP1.65
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide (CID 177375298) is (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide is O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-n2cc(CCN3C(=O)C4C=CC(Br)=CC4C3=O)nn2)cc1.
What is the InChIKey of (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
The InChIKey is ALSQZTQILZKZEL-KXTRFFEISA-N. The full InChI is InChI=1S/C27H25BrN6O6S/c28-18-6-11-22-23(15-18)27(37)33(26(22)36)13-12-19-16-34(32-29-19)20-7-9-21(10-8-20)41(39,40)31-24(25(35)30-38)14-17-4-2-1-3-5-17/h1-11,15-16,22-24,31,38H,12-14H2,(H,30,35)/t22?,23?,24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
(2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide has a molecular weight of 641.50 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-(5-bromo-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 177375298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).