(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide

C23H39N5O2 — CID 89119850

IUPAC(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide
SMILESC=C(/C=C(\C=C/N)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C23H39N5O2/c1-18(28-11-5-6-12-28)15-20(7-10-24)22(30)25-16-19-8-13-27(14-9-19)17-21(29)26-23(2,3)4/h7,10,15,19H,1,5-6,8-9,11-14,16-17,24H2,2-4H3,(H,25,30)(H,26,29)/b10-7-,20-15+
InChIKeyVJHRZOCHCCVRFI-AMWPUVAUSA-N
MW417.60 g/mol
LogP1.74
Rot. Bonds8

About (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide

(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide (PubChem CID 89119850) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide
PubChem CID89119850
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide
SMILESC=C(/C=C(\C=C/N)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1)N1CCCC1
InChIInChI=1S/C23H39N5O2/c1-18(28-11-5-6-12-28)15-20(7-10-24)22(30)25-16-19-8-13-27(14-9-19)17-21(29)26-23(2,3)4/h7,10,15,19H,1,5-6,8-9,11-14,16-17,24H2,2-4H3,(H,25,30)(H,26,29)/b10-7-,20-15+
InChIKeyVJHRZOCHCCVRFI-AMWPUVAUSA-N
XLogP1.74
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide?
The IUPAC name of (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide (CID 89119850) is (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide?
The canonical SMILES for (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide is C=C(/C=C(\C=C/N)C(=O)NCC1CCN(CC(=O)NC(C)(C)C)CC1)N1CCCC1.
What is the InChIKey of (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide?
The InChIKey is VJHRZOCHCCVRFI-AMWPUVAUSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-18(28-11-5-6-12-28)15-20(7-10-24)22(30)25-16-19-8-13-27(14-9-19)17-21(29)26-23(2,3)4/h7,10,15,19H,1,5-6,8-9,11-14,16-17,24H2,2-4H3,(H,25,30)(H,26,29)/b10-7-,20-15+.
What are the key properties of (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide?
(2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide has a molecular weight of 417.60 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-2-aminoethenyl]-N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-4-pyrrolidin-1-ylpenta-2,4-dienamide is sourced from PubChem (CID 89119850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).