(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide

C16H26N4O4 — CID 86706402

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC=NN1C(=O)C(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C16H26N4O4/c1-19(2)16(23)13-7-8-17-20(13)15(22)12(10-14(21)18-24)9-11-5-3-4-6-11/h8,11-13,24H,3-7,9-10H2,1-2H3,(H,18,21)/t12?,13-/m0/s1
InChIKeyGLUADEVIFXXYRK-ABLWVSNPSA-N
MW338.41 g/mol
LogP0.75
Rot. Bonds6

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide (PubChem CID 86706402) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide
PubChem CID86706402
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CC=NN1C(=O)C(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C16H26N4O4/c1-19(2)16(23)13-7-8-17-20(13)15(22)12(10-14(21)18-24)9-11-5-3-4-6-11/h8,11-13,24H,3-7,9-10H2,1-2H3,(H,18,21)/t12?,13-/m0/s1
InChIKeyGLUADEVIFXXYRK-ABLWVSNPSA-N
XLogP0.75
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
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 (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide (CID 86706402) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide is CN(C)C(=O)[C@@H]1CC=NN1C(=O)C(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is GLUADEVIFXXYRK-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-19(2)16(23)13-7-8-17-20(13)15(22)12(10-14(21)18-24)9-11-5-3-4-6-11/h8,11-13,24H,3-7,9-10H2,1-2H3,(H,18,21)/t12?,13-/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N,N-dimethyl-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 86706402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).