(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

C21H31FN4O4 — CID 11177682

IUPAC(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-10-8-15(22)9-11-16)19(28)26(13-17(27)25-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1
InChIKeyXOVBBNYAYSBYCI-GOSISDBHSA-N
MW422.50 g/mol
LogP2.89
Rot. Bonds7

About (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 11177682) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID11177682
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-10-8-15(22)9-11-16)19(28)26(13-17(27)25-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1
InChIKeyXOVBBNYAYSBYCI-GOSISDBHSA-N
XLogP2.89
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.89
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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Related Compounds

(S)-N-(Cyclopentylmethyl)-2-(3-(3,5-Difluorophenyl)ureido)-N-(2-(Hydroxyamino)-2-Oxoethyl)-3,3-Dimethylbutanamide
CID 11339657
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(phenyl)carbamoyl]amino}-octahydrocyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25218678
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[(4-fluorophenyl)(methyl)carbamoyl]amino}-octahydrocyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25218679
N-((2r,4s)-2-Butyl-4-(3-(2-Fluorophenyl)ureido)-5-Methyl-3-Oxohexyl)-N-Hydroxyformamide
CID 53320567
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 2524258
2-[[2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16290888
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 2457986
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 2579313
PhNHCO-Gly(tBu)-N(CH2cPent)Gly-NHOH
CID 49862111
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[methyl(phenyl)carbamoyl]amino]butanamide
CID 49862148
(2S)-N-hydroxy-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanamide
CID 71454094
(2S)-2-[(2-fluorophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584424

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 11177682) is (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is XOVBBNYAYSBYCI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-10-8-15(22)9-11-16)19(28)26(13-17(27)25-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1.
What are the key properties of (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
(2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 422.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopentylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).