cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate

C22H31N3O4 — CID 25060258

IUPACcyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)nc1)NO
InChIInChI=1S/C22H31N3O4/c26-20(25-28)13-11-16-10-12-18(23-14-16)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-14,17,19,21,24,28H,1-9,15H2,(H,25,26)/b13-11+/t21-/m0/s1
InChIKeySPBVZVULWXRLAU-KONDSOJQSA-N
MW401.51 g/mol
LogP3.12
Rot. Bonds8

About cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate

cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate (PubChem CID 25060258) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate
PubChem CID25060258
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namecyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate
SMILESO=C(/C=C/c1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)nc1)NO
InChIInChI=1S/C22H31N3O4/c26-20(25-28)13-11-16-10-12-18(23-14-16)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-14,17,19,21,24,28H,1-9,15H2,(H,25,26)/b13-11+/t21-/m0/s1
InChIKeySPBVZVULWXRLAU-KONDSOJQSA-N
XLogP3.12
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate?
The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate (CID 25060258) is cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate.
What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate?
The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate is O=C(/C=C/c1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)nc1)NO.
What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate?
The InChIKey is SPBVZVULWXRLAU-KONDSOJQSA-N. The full InChI is InChI=1S/C22H31N3O4/c26-20(25-28)13-11-16-10-12-18(23-14-16)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-14,17,19,21,24,28H,1-9,15H2,(H,25,26)/b13-11+/t21-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate?
cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate has a molecular weight of 401.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-cyclohexyl-2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2-pyridinyl]methylamino]acetate is sourced from PubChem (CID 25060258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).