benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate

C19H23N3O5S — CID 44586627

IUPACbenzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)NO)OCc1ccccc1
InChIInChI=1S/C19H23N3O5S/c23-17(22-26)15(21-18(24)16-10-6-12-28-16)9-4-5-11-20-19(25)27-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15,26H,4-5,9,11,13H2,(H,20,25)(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyIPUAYBJYRVGGOE-HNNXBMFYSA-N
MW405.48 g/mol
LogP2.45
Rot. Bonds10

About benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate

benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate (PubChem CID 44586627) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate
PubChem CID44586627
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namebenzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)NO)OCc1ccccc1
InChIInChI=1S/C19H23N3O5S/c23-17(22-26)15(21-18(24)16-10-6-12-28-16)9-4-5-11-20-19(25)27-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15,26H,4-5,9,11,13H2,(H,20,25)(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyIPUAYBJYRVGGOE-HNNXBMFYSA-N
XLogP2.45
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate (CID 44586627) is benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate is O=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)NO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate?
The InChIKey is IPUAYBJYRVGGOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c23-17(22-26)15(21-18(24)16-10-6-12-28-16)9-4-5-11-20-19(25)27-13-14-7-2-1-3-8-14/h1-3,6-8,10,12,15,26H,4-5,9,11,13H2,(H,20,25)(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate?
benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate has a molecular weight of 405.48 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-(hydroxyamino)-6-oxo-5-(thiophene-2-carbonylamino)hexyl]carbamate is sourced from PubChem (CID 44586627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).