(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

C21H30F2N4O4 — CID 11339657

IUPAC(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1
InChIKeyAJAVBMXPKQJMJH-GOSISDBHSA-N
MW440.49 g/mol
LogP3.03
Rot. Bonds7

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

(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 11339657) has the molecular formula C21H30F2N4O4 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID11339657
Molecular FormulaC21H30F2N4O4
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Name(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1
InChIKeyAJAVBMXPKQJMJH-GOSISDBHSA-N
XLogP3.03
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
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-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 11339657) is (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](NC(=O)Nc1cc(F)cc(F)c1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is AJAVBMXPKQJMJH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30F2N4O4/c1-21(2,3)18(25-20(30)24-16-9-14(22)8-15(23)10-16)19(29)27(12-17(28)26-31)11-13-6-4-5-7-13/h8-10,13,18,31H,4-7,11-12H2,1-3H3,(H,26,28)(H2,24,25,30)/t18-/m1/s1.
What are the key properties of (2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
(2S)-N-(cyclopentylmethyl)-2-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 440.49 g/mol, XLogP of 3.03, 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-[(3,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 11339657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).