cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate

C23H32N2O4 — CID 126698968

IUPACcyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
SMILESO=C(/C=C/c1cccc(CNC(C(=O)OC2CCCC2)C2CCCCC2)c1)NO
InChIInChI=1S/C23H32N2O4/c26-21(25-28)14-13-17-7-6-8-18(15-17)16-24-22(19-9-2-1-3-10-19)23(27)29-20-11-4-5-12-20/h6-8,13-15,19-20,22,24,28H,1-5,9-12,16H2,(H,25,26)/b14-13+
InChIKeyRBFFATVFXDANRW-BUHFOSPRSA-N
MW400.52 g/mol
LogP3.73
Rot. Bonds8

About cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate

cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate (PubChem CID 126698968) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Namecyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
PubChem CID126698968
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Namecyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
SMILESO=C(/C=C/c1cccc(CNC(C(=O)OC2CCCC2)C2CCCCC2)c1)NO
InChIInChI=1S/C23H32N2O4/c26-21(25-28)14-13-17-7-6-8-18(15-17)16-24-22(19-9-2-1-3-10-19)23(27)29-20-11-4-5-12-20/h6-8,13-15,19-20,22,24,28H,1-5,9-12,16H2,(H,25,26)/b14-13+
InChIKeyRBFFATVFXDANRW-BUHFOSPRSA-N
XLogP3.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
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CID 158123320
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
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CID 123438550
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CID 76677932
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
CID 147653880
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
CID 91549188
cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159925279
cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
CID 139439369

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate?
The IUPAC name of cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate (CID 126698968) is cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate.
What is the SMILES notation for cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate?
The canonical SMILES for cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate is O=C(/C=C/c1cccc(CNC(C(=O)OC2CCCC2)C2CCCCC2)c1)NO.
What is the InChIKey of cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate?
The InChIKey is RBFFATVFXDANRW-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-21(25-28)14-13-17-7-6-8-18(15-17)16-24-22(19-9-2-1-3-10-19)23(27)29-20-11-4-5-12-20/h6-8,13-15,19-20,22,24,28H,1-5,9-12,16H2,(H,25,26)/b14-13+.
What are the key properties of cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate?
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate has a molecular weight of 400.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate is sourced from PubChem (CID 126698968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).