(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide

C26H36N4O5S — CID 54323980

IUPAC(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide
SMILESCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H36N4O5S/c1-29(36(34,35)24-11-7-10-20-17-27-13-12-21(20)24)18-23(25(31)28-33)22(16-19-8-3-4-9-19)26(32)30-14-5-2-6-15-30/h7,10-13,17,19,22-23,33H,2-6,8-9,14-16,18H2,1H3,(H,28,31)/t22-,23+/m1/s1
InChIKeySTPTUHGEPUARPX-PKTZIBPZSA-N
MW516.66 g/mol
LogP3.19
Rot. Bonds9

About (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide

(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide (PubChem CID 54323980) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound Name(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide
PubChem CID54323980
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide
SMILESCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C26H36N4O5S/c1-29(36(34,35)24-11-7-10-20-17-27-13-12-21(20)24)18-23(25(31)28-33)22(16-19-8-3-4-9-19)26(32)30-14-5-2-6-15-30/h7,10-13,17,19,22-23,33H,2-6,8-9,14-16,18H2,1H3,(H,28,31)/t22-,23+/m1/s1
InChIKeySTPTUHGEPUARPX-PKTZIBPZSA-N
XLogP3.19
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide with MolForge

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Related Compounds

methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
CID 63844332
N-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]cyclohexyl]isoquinoline-5-sulfonamide
CID 67873381
1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
1-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)-2-(methylamino)ethanone
CID 120704322
ethyl 4-(isoquinolin-5-ylsulfonylamino)piperidine-1-carboxylate
CID 25043133
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide?
The IUPAC name of (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide (CID 54323980) is (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide.
What is the SMILES notation for (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide?
The canonical SMILES for (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide is CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide?
The InChIKey is STPTUHGEPUARPX-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-29(36(34,35)24-11-7-10-20-17-27-13-12-21(20)24)18-23(25(31)28-33)22(16-19-8-3-4-9-19)26(32)30-14-5-2-6-15-30/h7,10-13,17,19,22-23,33H,2-6,8-9,14-16,18H2,1H3,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide?
(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide has a molecular weight of 516.66 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 54323980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).