(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide

C17H24N4O4S — CID 46871619

IUPAC(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H24N4O4S/c1-3-4-6-13(10-20(25)11-22)16(24)21-8-5-7-14(21)15(23)19-17-18-9-12(2)26-17/h5,7,9,11,13-14,25H,3-4,6,8,10H2,1-2H3,(H,18,19,23)/t13-,14+/m1/s1
InChIKeyIONAYMMNCUOZSW-KGLIPLIRSA-N
MW380.47 g/mol
LogP1.81
Rot. Bonds9

About (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide

(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 46871619) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
PubChem CID46871619
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H24N4O4S/c1-3-4-6-13(10-20(25)11-22)16(24)21-8-5-7-14(21)15(23)19-17-18-9-12(2)26-17/h5,7,9,11,13-14,25H,3-4,6,8,10H2,1-2H3,(H,18,19,23)/t13-,14+/m1/s1
InChIKeyIONAYMMNCUOZSW-KGLIPLIRSA-N
XLogP1.81
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide (CID 46871619) is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ncc(C)s1.
What is the InChIKey of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is IONAYMMNCUOZSW-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-3-4-6-13(10-20(25)11-22)16(24)21-8-5-7-14(21)15(23)19-17-18-9-12(2)26-17/h5,7,9,11,13-14,25H,3-4,6,8,10H2,1-2H3,(H,18,19,23)/t13-,14+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 46871619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).