3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide

C32H43N5O5 — CID 156882596

IUPAC3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide
SMILESC/C=C(\C=C/CN)C(=O)NC1CCC(NCCOCCC#Cc2cccc(C(=O)N(C)C3CCC(=O)NC3=O)c2)CC1
InChIInChI=1S/C32H43N5O5/c1-3-24(11-7-18-33)30(39)35-27-14-12-26(13-15-27)34-19-21-42-20-5-4-8-23-9-6-10-25(22-23)32(41)37(2)28-16-17-29(38)36-31(28)40/h3,6-7,9-11,22,26-28,34H,5,12-21,33H2,1-2H3,(H,35,39)(H,36,38,40)/b11-7-,24-3+
InChIKeyKIFIPTWKCYEQGO-XDJJADGOSA-N
MW577.73 g/mol
LogP1.80
Rot. Bonds12

About 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide

3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide (PubChem CID 156882596) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide
PubChem CID156882596
Molecular FormulaC32H43N5O5
Molecular Weight577.73 g/mol
Exact Mass577.33
IUPAC Name3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide
SMILESC/C=C(\C=C/CN)C(=O)NC1CCC(NCCOCCC#Cc2cccc(C(=O)N(C)C3CCC(=O)NC3=O)c2)CC1
InChIInChI=1S/C32H43N5O5/c1-3-24(11-7-18-33)30(39)35-27-14-12-26(13-15-27)34-19-21-42-20-5-4-8-23-9-6-10-25(22-23)32(41)37(2)28-16-17-29(38)36-31(28)40/h3,6-7,9-11,22,26-28,34H,5,12-21,33H2,1-2H3,(H,35,39)(H,36,38,40)/b11-7-,24-3+
InChIKeyKIFIPTWKCYEQGO-XDJJADGOSA-N
XLogP1.80
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide with MolForge

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
6-(3-aminoprop-1-ynyl)-N-(2,6-dioxopiperidin-3-yl)-N-methylpyridine-2-carboxamide
CID 171808981
N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
CID 11150685
methyl 3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoate
CID 146129215
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide
CID 156883119
2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
CID 145229559
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxan-4-yl)benzamide
CID 60815763
[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]carbamic acid
CID 175982956
N-(2,6-dioxopiperidin-3-yl)-N,6-dimethylpyridine-3-carboxamide
CID 138466898
1-N-(cyclohexylmethyl)-3-N-(2,6-dioxopiperidin-3-yl)-4-formyl-3-N-methylbenzene-1,3-dicarboxamide
CID 167275653

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide?
The IUPAC name of 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide (CID 156882596) is 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide is C/C=C(\C=C/CN)C(=O)NC1CCC(NCCOCCC#Cc2cccc(C(=O)N(C)C3CCC(=O)NC3=O)c2)CC1.
What is the InChIKey of 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide?
The InChIKey is KIFIPTWKCYEQGO-XDJJADGOSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-3-24(11-7-18-33)30(39)35-27-14-12-26(13-15-27)34-19-21-42-20-5-4-8-23-9-6-10-25(22-23)32(41)37(2)28-16-17-29(38)36-31(28)40/h3,6-7,9-11,22,26-28,34H,5,12-21,33H2,1-2H3,(H,35,39)(H,36,38,40)/b11-7-,24-3+.
What are the key properties of 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide?
3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide has a molecular weight of 577.73 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide is sourced from PubChem (CID 156882596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).