(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide

C27H31N3O6S — CID 155511504

IUPAC(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H31N3O6S/c1-27(26(32)28-33,37(2,34)35)11-12-30-19-23-17-21(9-10-24(23)25(30)31)6-3-20-4-7-22(8-5-20)18-29-13-15-36-16-14-29/h4-5,7-10,17,33H,11-16,18-19H2,1-2H3,(H,28,32)/t27-/m1/s1
InChIKeyTWNONWXZEPRFOL-HHHXNRCGSA-N
MW525.63 g/mol
LogP1.57
Rot. Bonds7

About (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide (PubChem CID 155511504) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide
PubChem CID155511504
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C27H31N3O6S/c1-27(26(32)28-33,37(2,34)35)11-12-30-19-23-17-21(9-10-24(23)25(30)31)6-3-20-4-7-22(8-5-20)18-29-13-15-36-16-14-29/h4-5,7-10,17,33H,11-16,18-19H2,1-2H3,(H,28,32)/t27-/m1/s1
InChIKeyTWNONWXZEPRFOL-HHHXNRCGSA-N
XLogP1.57
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide?
The IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide (CID 155511504) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide?
The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide?
The InChIKey is TWNONWXZEPRFOL-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-27(26(32)28-33,37(2,34)35)11-12-30-19-23-17-21(9-10-24(23)25(30)31)6-3-20-4-7-22(8-5-20)18-29-13-15-36-16-14-29/h4-5,7-10,17,33H,11-16,18-19H2,1-2H3,(H,28,32)/t27-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide?
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide has a molecular weight of 525.63 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxo-1H-isoindol-2-yl]butanamide is sourced from PubChem (CID 155511504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).