(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C17H25FN4O4S — CID 118712589

IUPAC(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H25FN4O4S/c1-3-4-5-12(8-21(26)10-23)16(25)22-9-13(18)6-14(22)15(24)20-17-19-7-11(2)27-17/h7,10,12-14,26H,3-6,8-9H2,1-2H3,(H,19,20,24)/t12-,13+,14+/m1/s1
InChIKeyQXPXCRLJUZMYAX-RDBSUJKOSA-N
MW400.48 g/mol
LogP1.98
Rot. Bonds9

About (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 118712589) has the molecular formula C17H25FN4O4S and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID118712589
Molecular FormulaC17H25FN4O4S
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ncc(C)s1
InChIInChI=1S/C17H25FN4O4S/c1-3-4-5-12(8-21(26)10-23)16(25)22-9-13(18)6-14(22)15(24)20-17-19-7-11(2)27-17/h7,10,12-14,26H,3-6,8-9H2,1-2H3,(H,19,20,24)/t12-,13+,14+/m1/s1
InChIKeyQXPXCRLJUZMYAX-RDBSUJKOSA-N
XLogP1.98
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.98
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-5-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 132134546
(6S)-5-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 132134554
(2S)-1-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 156016566
(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 127053143
(2S)-1-N-[2-(hydroxyamino)-2-oxoethyl]-1-N-(3-methylbutyl)-2-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 59908745
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
CID 46871619
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 50902156
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 50902243
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,5-dihydropyrrole-2-carboxamide
CID 118712585
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712592
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712594
(2S,3aR,7aS)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 118720296

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 118712589) is (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CCCC[C@H](CN(O)C=O)C(=O)N1C[C@@H](F)C[C@H]1C(=O)Nc1ncc(C)s1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is QXPXCRLJUZMYAX-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H25FN4O4S/c1-3-4-5-12(8-21(26)10-23)16(25)22-9-13(18)6-14(22)15(24)20-17-19-7-11(2)27-17/h7,10,12-14,26H,3-6,8-9H2,1-2H3,(H,19,20,24)/t12-,13+,14+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118712589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).