(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide

C19H28N6O4 — CID 59908754

IUPAC(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide
SMILESO=C(CN(CCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ncccn1)NO
InChIInChI=1S/C19H28N6O4/c26-16(23-29)13-24(12-8-14-5-1-2-6-14)19(28)25-11-3-7-15(25)17(27)22-18-20-9-4-10-21-18/h4,9-10,14-15,29H,1-3,5-8,11-13H2,(H,23,26)(H,20,21,22,27)/t15-/m0/s1
InChIKeyNIOHLURXMLIINH-HNNXBMFYSA-N
MW404.47 g/mol
LogP1.39
Rot. Bonds7

About (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide (PubChem CID 59908754) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide
PubChem CID59908754
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide
SMILESO=C(CN(CCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ncccn1)NO
InChIInChI=1S/C19H28N6O4/c26-16(23-29)13-24(12-8-14-5-1-2-6-14)19(28)25-11-3-7-15(25)17(27)22-18-20-9-4-10-21-18/h4,9-10,14-15,29H,1-3,5-8,11-13H2,(H,23,26)(H,20,21,22,27)/t15-/m0/s1
InChIKeyNIOHLURXMLIINH-HNNXBMFYSA-N
XLogP1.39
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide (CID 59908754) is (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide is O=C(CN(CCC1CCCC1)C(=O)N1CCC[C@H]1C(=O)Nc1ncccn1)NO.
What is the InChIKey of (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide?
The InChIKey is NIOHLURXMLIINH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O4/c26-16(23-29)13-24(12-8-14-5-1-2-6-14)19(28)25-11-3-7-15(25)17(27)22-18-20-9-4-10-21-18/h4,9-10,14-15,29H,1-3,5-8,11-13H2,(H,23,26)(H,20,21,22,27)/t15-/m0/s1.
What are the key properties of (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide has a molecular weight of 404.47 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 59908754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).