(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide

C20H25N3O4S — CID 11188871

IUPAC(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C20H25N3O4S/c24-18(23-27)12-6-2-5-10-16(22-20(26)17-11-7-13-28-17)19(25)21-14-15-8-3-1-4-9-15/h1,3-4,7-9,11,13,16,27H,2,5-6,10,12,14H2,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyQNVCTIBLGRZIPL-INIZCTEOSA-N
MW403.50 g/mol
LogP2.62
Rot. Bonds11

About (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide

(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide (PubChem CID 11188871) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide
PubChem CID11188871
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C20H25N3O4S/c24-18(23-27)12-6-2-5-10-16(22-20(26)17-11-7-13-28-17)19(25)21-14-15-8-3-1-4-9-15/h1,3-4,7-9,11,13,16,27H,2,5-6,10,12,14H2,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyQNVCTIBLGRZIPL-INIZCTEOSA-N
XLogP2.62
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Batimastat (BB-94)
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N-(2-Phenylethyl)-2-thiophenecarboxamide
CID 728650
4-methyl-N-[2-(2-thienyl)ethyl]benzamide
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4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
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Dipeptidyl nitrile inhibitor, 22
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N-[1-(Pyrrolidine-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2179888
N-benzyl-5-ethyl-4-methylthiophene-2-carboxamide
CID 2545956
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
N-[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 4651361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide?
The IUPAC name of (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide (CID 11188871) is (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide.
What is the SMILES notation for (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide?
The canonical SMILES for (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide is O=C(CCCCC[C@H](NC(=O)c1cccs1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide?
The InChIKey is QNVCTIBLGRZIPL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O4S/c24-18(23-27)12-6-2-5-10-16(22-20(26)17-11-7-13-28-17)19(25)21-14-15-8-3-1-4-9-15/h1,3-4,7-9,11,13,16,27H,2,5-6,10,12,14H2,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide?
(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide has a molecular weight of 403.50 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide is sourced from PubChem (CID 11188871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).