(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

C18H27FN4O5 — CID 138641856

IUPAC(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESC=C(F)/C=C\C(=N\O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)CN(O)C=O
InChIInChI=1S/C18H27FN4O5/c1-3-4-6-14(11-22(28)12-24)18(26)23-10-5-7-15(23)17(25)20-16(21-27)9-8-13(2)19/h8-9,12,14-15,27-28H,2-7,10-11H2,1H3,(H,20,21,25)/b9-8-/t14-,15+/m1/s1
InChIKeyVXHIMKAHZWUWIA-AYPKIECRSA-N
MW398.44 g/mol
LogP1.57
Rot. Bonds10

About (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 138641856) has the molecular formula C18H27FN4O5 and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
PubChem CID138641856
Molecular FormulaC18H27FN4O5
Molecular Weight398.44 g/mol
Exact Mass398.20
IUPAC Name(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
SMILESC=C(F)/C=C\C(=N\O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)CN(O)C=O
InChIInChI=1S/C18H27FN4O5/c1-3-4-6-14(11-22(28)12-24)18(26)23-10-5-7-15(23)17(25)20-16(21-27)9-8-13(2)19/h8-9,12,14-15,27-28H,2-7,10-11H2,1H3,(H,20,21,25)/b9-8-/t14-,15+/m1/s1
InChIKeyVXHIMKAHZWUWIA-AYPKIECRSA-N
XLogP1.57
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 25188984
N-(5-fluoro-1-hydroxy-2-pyridinylidene)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 89179653
1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 162540477
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(6-oxo-1H-pyridin-2-yl)pyrrolidine-2-carboxamide
CID 58763262
(2S)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[(3Z)-hexa-1,3,5-trien-2-yl]pyrrolidine-2-carboxamide
CID 89331750
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 25189255
(2S)-N-(3-fluoro-4-morpholin-4-ylphenyl)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 25188709
N-hydroxy-N-[(2R)-2-[(2S)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 10455515
(2S)-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-(5-methyl-2-pyridinyl)azetidine-2-carboxamide
CID 58763315
magnesium (2S)-N-(5-fluoro-1-oxido-2-pyridinylidene)-1-[(2R)-2-[[formyl(oxido)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide
CID 10387321
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
N-hydroxy-N-[(2S)-2-[2-(1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 87636537

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide (CID 138641856) is (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is C=C(F)/C=C\C(=N\O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)CN(O)C=O.
What is the InChIKey of (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VXHIMKAHZWUWIA-AYPKIECRSA-N. The full InChI is InChI=1S/C18H27FN4O5/c1-3-4-6-14(11-22(28)12-24)18(26)23-10-5-7-15(23)17(25)20-16(21-27)9-8-13(2)19/h8-9,12,14-15,27-28H,2-7,10-11H2,1H3,(H,20,21,25)/b9-8-/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-C-[(1Z)-3-fluorobuta-1,3-dienyl]-N-hydroxycarbonimidoyl]-1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138641856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).