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

C18H26N4O4S — CID 50902156

IUPAC(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1
InChIInChI=1S/C18H26N4O4S/c1-4-5-6-14(10-21(26)11-23)17(25)22-9-12(2)7-15(22)16(24)20-18-19-8-13(3)27-18/h8,11,14-15,26H,2,4-7,9-10H2,1,3H3,(H,19,20,24)/t14-,15+/m1/s1
InChIKeyZEAPNFUSQLULCV-CABCVRRESA-N
MW394.50 g/mol
LogP2.20
Rot. Bonds9

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

(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 50902156) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID50902156
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1
InChIInChI=1S/C18H26N4O4S/c1-4-5-6-14(10-21(26)11-23)17(25)22-9-12(2)7-15(22)16(24)20-18-19-8-13(3)27-18/h8,11,14-15,26H,2,4-7,9-10H2,1,3H3,(H,19,20,24)/t14-,15+/m1/s1
InChIKeyZEAPNFUSQLULCV-CABCVRRESA-N
XLogP2.20
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.20
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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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-(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)-4-fluoro-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712589
(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)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 50902156) is (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is C=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1.
What is the InChIKey of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZEAPNFUSQLULCV-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-4-5-6-14(10-21(26)11-23)17(25)22-9-12(2)7-15(22)16(24)20-18-19-8-13(3)27-18/h8,11,14-15,26H,2,4-7,9-10H2,1,3H3,(H,19,20,24)/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 2.20, 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]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50902156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).