cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate

C30H37N3O4S — CID 76677932

IUPACcyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate
SMILESO=C(NO)c1cc2ccc(CNc3cccc(CNC(C(=O)OC4CCCC4)C4CCCCC4)c3)cc2s1
InChIInChI=1S/C30H37N3O4S/c34-29(33-36)27-17-23-14-13-21(16-26(23)38-27)18-31-24-10-6-7-20(15-24)19-32-28(22-8-2-1-3-9-22)30(35)37-25-11-4-5-12-25/h6-7,10,13-17,22,25,28,31-32,36H,1-5,8-9,11-12,18-19H2,(H,33,34)
InChIKeyJGOAZYSUWCPSTN-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.16
Rot. Bonds10

About cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate

cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate (PubChem CID 76677932) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate.

Molecular Properties

Compound Namecyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate
PubChem CID76677932
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Namecyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate
SMILESO=C(NO)c1cc2ccc(CNc3cccc(CNC(C(=O)OC4CCCC4)C4CCCCC4)c3)cc2s1
InChIInChI=1S/C30H37N3O4S/c34-29(33-36)27-17-23-14-13-21(16-26(23)38-27)18-31-24-10-6-7-20(15-24)19-32-28(22-8-2-1-3-9-22)30(35)37-25-11-4-5-12-25/h6-7,10,13-17,22,25,28,31-32,36H,1-5,8-9,11-12,18-19H2,(H,33,34)
InChIKeyJGOAZYSUWCPSTN-UHFFFAOYSA-N
XLogP6.16
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.16
H-Bond Donors ≤ 54
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'}

Analyze cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate with MolForge

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Related Compounds

cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
CID 123438550
cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate
CID 87346662
6-[(benzylsulfonylamino)methyl]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11326364
cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
CID 139439369
methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate
CID 88946176
cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
N-(2-amino-1-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 106737595
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate
CID 86636514

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate?
The IUPAC name of cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate (CID 76677932) is cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate.
What is the SMILES notation for cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate?
The canonical SMILES for cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate is O=C(NO)c1cc2ccc(CNc3cccc(CNC(C(=O)OC4CCCC4)C4CCCCC4)c3)cc2s1.
What is the InChIKey of cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate?
The InChIKey is JGOAZYSUWCPSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c34-29(33-36)27-17-23-14-13-21(16-26(23)38-27)18-31-24-10-6-7-20(15-24)19-32-28(22-8-2-1-3-9-22)30(35)37-25-11-4-5-12-25/h6-7,10,13-17,22,25,28,31-32,36H,1-5,8-9,11-12,18-19H2,(H,33,34).
What are the key properties of cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate?
cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate has a molecular weight of 535.71 g/mol, XLogP of 6.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate is sourced from PubChem (CID 76677932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).