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

C28H28N6O6S — CID 177375299

IUPAC(2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide
SMILESCC1=CC2C(=O)N(CCc3cn(-c4ccc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)NO)cc4)nn3)C(=O)C2C=C1
InChIInChI=1S/C28H28N6O6S/c1-18-7-12-23-24(15-18)28(37)33(27(23)36)14-13-20-17-34(32-29-20)21-8-10-22(11-9-21)41(39,40)31-25(26(35)30-38)16-19-5-3-2-4-6-19/h2-12,15,17,23-25,31,38H,13-14,16H2,1H3,(H,30,35)/t23?,24?,25-/m1/s1
InChIKeyLKRKVUPWOVMVLA-DDJHWDJXSA-N
MW576.64 g/mol
LogP1.32
Rot. Bonds10

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

(2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide (PubChem CID 177375299) has the molecular formula C28H28N6O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide
PubChem CID177375299
Molecular FormulaC28H28N6O6S
Molecular Weight576.64 g/mol
Exact Mass576.18
IUPAC Name(2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide
SMILESCC1=CC2C(=O)N(CCc3cn(-c4ccc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)NO)cc4)nn3)C(=O)C2C=C1
InChIInChI=1S/C28H28N6O6S/c1-18-7-12-23-24(15-18)28(37)33(27(23)36)14-13-20-17-34(32-29-20)21-8-10-22(11-9-21)41(39,40)31-25(26(35)30-38)16-19-5-3-2-4-6-19/h2-12,15,17,23-25,31,38H,13-14,16H2,1H3,(H,30,35)/t23?,24?,25-/m1/s1
InChIKeyLKRKVUPWOVMVLA-DDJHWDJXSA-N
XLogP1.32
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 51.32
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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Related Compounds

N-hydroxy-3-phenyl-2-[[4-[1-(4-phenylphenyl)triazol-4-yl]phenyl]sulfonylamino]propanamide
CID 168281663
2-[[4-[4-[4-(dimethylamino)phenyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 71547432
(2S,4S)-1-[(2S)-2-(2-methylpropanoylamino)-3-phenyl-propanoyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184337
(2R)-2-[[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 177375295
(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
(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
2-[[4-[4-(3-fluorophenyl)triazol-1-yl]phenyl]sulfonylamino]-N-hydroxy-3-phenylpropanamide
CID 71547356
(2S)-N-[[1-[(2Z)-3-(4-aminophenyl)-2-hydroxyimino-3-iminopropyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 156056780
N-[4-[[4-[[(4-aminophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 169172052
N-hydroxy-2-(2-methylpropyl)-N'-[4-[[4-[[(4-propan-2-ylphenyl)sulfonylamino]methyl]triazol-1-yl]methyl]phenyl]propanediamide
CID 169172068
N-[4-[[4-(benzenesulfonamidomethyl)triazol-1-yl]methyl]phenyl]-N'-hydroxy-2-(2-methylpropyl)propanediamide
CID 169172072
(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
CID 131922384

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide (CID 177375299) is (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide is CC1=CC2C(=O)N(CCc3cn(-c4ccc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)NO)cc4)nn3)C(=O)C2C=C1.
What is the InChIKey of (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide?
The InChIKey is LKRKVUPWOVMVLA-DDJHWDJXSA-N. The full InChI is InChI=1S/C28H28N6O6S/c1-18-7-12-23-24(15-18)28(37)33(27(23)36)14-13-20-17-34(32-29-20)21-8-10-22(11-9-21)41(39,40)31-25(26(35)30-38)16-19-5-3-2-4-6-19/h2-12,15,17,23-25,31,38H,13-14,16H2,1H3,(H,30,35)/t23?,24?,25-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide?
(2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide has a molecular weight of 576.64 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-[[4-[4-[2-(5-methyl-1,3-dioxo-3a,7a-dihydroisoindol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 177375299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).