(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide

C14H25N3O5 — CID 23520222

IUPAC(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC)[C@H](O)C(=O)NO
InChIInChI=1S/C14H25N3O5/c1-3-4-6-9(11(18)13(20)16-22)14(21)17-8-5-7-10(17)12(19)15-2/h9-11,18,22H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10+,11+/m1/s1
InChIKeyLEKJNQCARWHGCQ-VWYCJHECSA-N
MW315.37 g/mol
LogP-0.60
Rot. Bonds7

About (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 23520222) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID23520222
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC)[C@H](O)C(=O)NO
InChIInChI=1S/C14H25N3O5/c1-3-4-6-9(11(18)13(20)16-22)14(21)17-8-5-7-10(17)12(19)15-2/h9-11,18,22H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10+,11+/m1/s1
InChIKeyLEKJNQCARWHGCQ-VWYCJHECSA-N
XLogP-0.60
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide (CID 23520222) is (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC)[C@H](O)C(=O)NO.
What is the InChIKey of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is LEKJNQCARWHGCQ-VWYCJHECSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-3-4-6-9(11(18)13(20)16-22)14(21)17-8-5-7-10(17)12(19)15-2/h9-11,18,22H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of -0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23520222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).