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

C27H26N6O6S — CID 177375297

IUPAC(2R)-2-[[4-[4-[2-(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=CC4C3=O)nn2)cc1
InChIInChI=1S/C27H26N6O6S/c34-25(29-37)24(16-18-6-2-1-3-7-18)30-40(38,39)21-12-10-20(11-13-21)33-17-19(28-31-33)14-15-32-26(35)22-8-4-5-9-23(22)27(32)36/h1-13,17,22-24,30,37H,14-16H2,(H,29,34)/t22?,23?,24-/m1/s1
InChIKeyACLXEQPOWXKWHV-KXTRFFEISA-N
MW562.61 g/mol
LogP0.93
Rot. Bonds10

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

(2R)-2-[[4-[4-[2-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide (PubChem CID 177375297) has the molecular formula C27H26N6O6S and a molecular weight of 562.61 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-(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-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
PubChem CID177375297
Molecular FormulaC27H26N6O6S
Molecular Weight562.61 g/mol
Exact Mass562.16
IUPAC Name(2R)-2-[[4-[4-[2-(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=CC4C3=O)nn2)cc1
InChIInChI=1S/C27H26N6O6S/c34-25(29-37)24(16-18-6-2-1-3-7-18)30-40(38,39)21-12-10-20(11-13-21)33-17-19(28-31-33)14-15-32-26(35)22-8-4-5-9-23(22)27(32)36/h1-13,17,22-24,30,37H,14-16H2,(H,29,34)/t22?,23?,24-/m1/s1
InChIKeyACLXEQPOWXKWHV-KXTRFFEISA-N
XLogP0.93
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 50.93
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-(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-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide (CID 177375297) is (2R)-2-[[4-[4-[2-(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-(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-(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=CC4C3=O)nn2)cc1.
What is the InChIKey of (2R)-2-[[4-[4-[2-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
The InChIKey is ACLXEQPOWXKWHV-KXTRFFEISA-N. The full InChI is InChI=1S/C27H26N6O6S/c34-25(29-37)24(16-18-6-2-1-3-7-18)30-40(38,39)21-12-10-20(11-13-21)33-17-19(28-31-33)14-15-32-26(35)22-8-4-5-9-23(22)27(32)36/h1-13,17,22-24,30,37H,14-16H2,(H,29,34)/t22?,23?,24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide?
(2R)-2-[[4-[4-[2-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide has a molecular weight of 562.61 g/mol, XLogP of 0.93, 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-(1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 177375297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).