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I52 : Summary

Code

I52

One-letter code

X

Molecule name

N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide
OpenEye OEToolkits 1.5.0 N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxo-butan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentyl-benzamide

Formula

C29 H42 N4 O6 S

Formal charge

0

Molecular weight

574.732 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C
SMILES CACTVS 3.341 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO
SMILES OpenEye OEToolkits 1.5.0 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO
Canonical SMILES CACTVS 3.341 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO

IUPAC InChI

InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1

IUPAC InChI key

YJNCFXPJICILOK-HHHXNRCGSA-N
I52

wwPDB Information

Atom count

82 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-12-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned