methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate

C20H28N2O4 — CID 155371296

IUPACmethyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC[C@H](C(=O)NCC/C=C/C(=O)OC)C1
InChIInChI=1S/C20H28N2O4/c1-4-6-10-16(5-2)20(25)22-14-9-11-17(15-22)19(24)21-13-8-7-12-18(23)26-3/h4-7,10,12,17H,2,8-9,11,13-15H2,1,3H3,(H,21,24)/b6-4-,12-7+,16-10+/t17-/m0/s1
InChIKeyRTRIIIBTBBIWMV-AWVFKZRFSA-N
MW360.45 g/mol
LogP2.15
Rot. Bonds8

About methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate

methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate (PubChem CID 155371296) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
PubChem CID155371296
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
SMILESC=C/C(=C\C=C/C)C(=O)N1CCC[C@H](C(=O)NCC/C=C/C(=O)OC)C1
InChIInChI=1S/C20H28N2O4/c1-4-6-10-16(5-2)20(25)22-14-9-11-17(15-22)19(24)21-13-8-7-12-18(23)26-3/h4-7,10,12,17H,2,8-9,11,13-15H2,1,3H3,(H,21,24)/b6-4-,12-7+,16-10+/t17-/m0/s1
InChIKeyRTRIIIBTBBIWMV-AWVFKZRFSA-N
XLogP2.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate (CID 155371296) is methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate is C=C/C(=C\C=C/C)C(=O)N1CCC[C@H](C(=O)NCC/C=C/C(=O)OC)C1.
What is the InChIKey of methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?
The InChIKey is RTRIIIBTBBIWMV-AWVFKZRFSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-4-6-10-16(5-2)20(25)22-14-9-11-17(15-22)19(24)21-13-8-7-12-18(23)26-3/h4-7,10,12,17H,2,8-9,11,13-15H2,1,3H3,(H,21,24)/b6-4-,12-7+,16-10+/t17-/m0/s1.
What are the key properties of methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate?
methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate is sourced from PubChem (CID 155371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).