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

C16H29N3O5 — CID 23520188

IUPAC(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C16H29N3O5/c1-4-5-7-11(13(20)15(22)18-24)16(23)19-9-6-8-12(19)14(21)17-10(2)3/h10-13,20,24H,4-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1
InChIKeyAGWBWSXORDYZTQ-AGIUHOORSA-N
MW343.42 g/mol
LogP0.17
Rot. Bonds8

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

(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 23520188) has the molecular formula C16H29N3O5 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID23520188
Molecular FormulaC16H29N3O5
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C16H29N3O5/c1-4-5-7-11(13(20)15(22)18-24)16(23)19-9-6-8-12(19)14(21)17-10(2)3/h10-13,20,24H,4-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1
InChIKeyAGWBWSXORDYZTQ-AGIUHOORSA-N
XLogP0.17
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.17
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-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 23520188) is (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is AGWBWSXORDYZTQ-AGIUHOORSA-N. The full InChI is InChI=1S/C16H29N3O5/c1-4-5-7-11(13(20)15(22)18-24)16(23)19-9-6-8-12(19)14(21)17-10(2)3/h10-13,20,24H,4-9H2,1-3H3,(H,17,21)(H,18,22)/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 0.17, 8 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-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23520188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).