(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

C21H30F2N4O4 — CID 11236020

IUPAC(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CCC1CCCC1)CC(=O)NO
InChIInChI=1S/C21H30F2N4O4/c1-13(2)19(25-21(30)24-17-11-15(22)7-8-16(17)23)20(29)27(12-18(28)26-31)10-9-14-5-3-4-6-14/h7-8,11,13-14,19,31H,3-6,9-10,12H2,1-2H3,(H,26,28)(H2,24,25,30)/t19-/m0/s1
InChIKeyIXCCLHVLLUJSGJ-IBGZPJMESA-N
MW440.49 g/mol
LogP3.03
Rot. Bonds9

About (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide

(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 11236020) has the molecular formula C21H30F2N4O4 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID11236020
Molecular FormulaC21H30F2N4O4
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Name(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CCC1CCCC1)CC(=O)NO
InChIInChI=1S/C21H30F2N4O4/c1-13(2)19(25-21(30)24-17-11-15(22)7-8-16(17)23)20(29)27(12-18(28)26-31)10-9-14-5-3-4-6-14/h7-8,11,13-14,19,31H,3-6,9-10,12H2,1-2H3,(H,26,28)(H2,24,25,30)/t19-/m0/s1
InChIKeyIXCCLHVLLUJSGJ-IBGZPJMESA-N
XLogP3.03
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide (CID 11236020) is (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](NC(=O)Nc1cc(F)ccc1F)C(=O)N(CCC1CCCC1)CC(=O)NO.
What is the InChIKey of (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is IXCCLHVLLUJSGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30F2N4O4/c1-13(2)19(25-21(30)24-17-11-15(22)7-8-16(17)23)20(29)27(12-18(28)26-31)10-9-14-5-3-4-6-14/h7-8,11,13-14,19,31H,3-6,9-10,12H2,1-2H3,(H,26,28)(H2,24,25,30)/t19-/m0/s1.
What are the key properties of (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 440.49 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopentylethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 11236020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).