cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate

C32H48N2O4 — CID 158123320

IUPACcyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
SMILESO=C(/C=C/c1cccc(CNCC2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)c1)NO
InChIInChI=1S/C32H48N2O4/c35-31(34-37)20-18-25-7-6-8-27(21-25)23-33-22-26-15-13-24(14-16-26)17-19-30(28-9-2-1-3-10-28)32(36)38-29-11-4-5-12-29/h6-8,18,20-21,24,26,28-30,33,37H,1-5,9-17,19,22-23H2,(H,34,35)/b20-18+/t24?,26?,30-/m0/s1
InChIKeyJZNYLNORAWUURF-AVNSATENSA-N
MW524.75 g/mol
LogP6.56
Rot. Bonds12

About cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate

cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate (PubChem CID 158123320) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
PubChem CID158123320
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Namecyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
SMILESO=C(/C=C/c1cccc(CNCC2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)c1)NO
InChIInChI=1S/C32H48N2O4/c35-31(34-37)20-18-25-7-6-8-27(21-25)23-33-22-26-15-13-24(14-16-26)17-19-30(28-9-2-1-3-10-28)32(36)38-29-11-4-5-12-29/h6-8,18,20-21,24,26,28-30,33,37H,1-5,9-17,19,22-23H2,(H,34,35)/b20-18+/t24?,26?,30-/m0/s1
InChIKeyJZNYLNORAWUURF-AVNSATENSA-N
XLogP6.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.56
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 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
CID 147653880
cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
CID 160512519
cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
CID 91549188
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-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-methyl-3-phenylpropanoate
CID 46892115
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
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
(E)-N-hydroxy-3-[3-[[(5-methyl-1,3,4-oxadiazol-2-yl)amino]methyl]phenyl]prop-2-enamide
CID 139377876
cyclohexyl 2-methyl-3-(3-methylphenyl)propanoate
CID 139473616

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate?
The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate (CID 158123320) is cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate.
What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate?
The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate is O=C(/C=C/c1cccc(CNCC2CCC(CC[C@H](C(=O)OC3CCCC3)C3CCCCC3)CC2)c1)NO.
What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate?
The InChIKey is JZNYLNORAWUURF-AVNSATENSA-N. The full InChI is InChI=1S/C32H48N2O4/c35-31(34-37)20-18-25-7-6-8-27(21-25)23-33-22-26-15-13-24(14-16-26)17-19-30(28-9-2-1-3-10-28)32(36)38-29-11-4-5-12-29/h6-8,18,20-21,24,26,28-30,33,37H,1-5,9-17,19,22-23H2,(H,34,35)/b20-18+/t24?,26?,30-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate?
cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate has a molecular weight of 524.75 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate is sourced from PubChem (CID 158123320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).