methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate

C27H27N3O4S — CID 88946176

IUPACmethyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O4S/c1-34-27(32)25(21-5-3-2-4-6-21)29-17-19-9-7-18(8-10-19)15-28-16-20-11-12-22-14-24(26(31)30-33)35-23(22)13-20/h2-14,25,28-29,33H,15-17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMKNBADWAXMVSOW-VWLOTQADSA-N
MW489.60 g/mol
LogP4.31
Rot. Bonds10

About methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate

methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate (PubChem CID 88946176) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate
PubChem CID88946176
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Namemethyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O4S/c1-34-27(32)25(21-5-3-2-4-6-21)29-17-19-9-7-18(8-10-19)15-28-16-20-11-12-22-14-24(26(31)30-33)35-23(22)13-20/h2-14,25,28-29,33H,15-17H2,1H3,(H,30,31)/t25-/m0/s1
InChIKeyMKNBADWAXMVSOW-VWLOTQADSA-N
XLogP4.31
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.31
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 methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
(2R)-2-amino-5-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoic acid
CID 15951532
N-hydroxy-6-[1-[(4-methoxyphenyl)methylamino]butyl]-1-benzothiophene-2-carboxamide
CID 15604833
6-[(benzylsulfonylamino)methyl]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11326364
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylacetate
CID 82344699
N-hydroxy-6-[2-(2-methylpropylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 87770140
methyl 2-phenyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]acetate
CID 62109656
6-N-(1,2-diphenylethyl)-2-N-hydroxy-1-benzothiophene-2,6-dicarboxamide
CID 58968905
6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
CID 68864110
(2R)-2-[(4-methoxyphenyl)methylamino]-2-phenyl-N-propan-2-ylacetamide
CID 94640724
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate (CID 88946176) is methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate is COC(=O)[C@@H](NCc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate?
The InChIKey is MKNBADWAXMVSOW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-34-27(32)25(21-5-3-2-4-6-21)29-17-19-9-7-18(8-10-19)15-28-16-20-11-12-22-14-24(26(31)30-33)35-23(22)13-20/h2-14,25,28-29,33H,15-17H2,1H3,(H,30,31)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate?
methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate has a molecular weight of 489.60 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenyl]methylamino]-2-phenylacetate is sourced from PubChem (CID 88946176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).