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

C21H31FN4O4 — CID 11166115

IUPAC(2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-11-7-6-10-15(16)22)19(28)26(13-17(27)25-30)12-14-8-4-5-9-14/h6-7,10-11,14,18,30H,4-5,8-9,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1
InChIKeyJCKBPGGWYJYRLY-GOSISDBHSA-N
MW422.50 g/mol
LogP2.89
Rot. Bonds7

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

(2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 11166115) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID11166115
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Name(2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-11-7-6-10-15(16)22)19(28)26(13-17(27)25-30)12-14-8-4-5-9-14/h6-7,10-11,14,18,30H,4-5,8-9,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1
InChIKeyJCKBPGGWYJYRLY-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 11166115) is (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is JCKBPGGWYJYRLY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)18(24-20(29)23-16-11-7-6-10-15(16)22)19(28)26(13-17(27)25-30)12-14-8-4-5-9-14/h6-7,10-11,14,18,30H,4-5,8-9,12-13H2,1-3H3,(H,25,27)(H2,23,24,29)/t18-/m1/s1.
What are the key properties of (2S)-N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
(2S)-N-(cyclopentylmethyl)-2-[(2-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-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11166115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).