3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide

C30H43N3O7 — CID 154643253

IUPAC3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide
SMILESC=CCC(C)(O)COCC(C)(C)CNC(=O)c1cc(C=O)cc(NC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1
InChIInChI=1S/C30H43N3O7/c1-6-13-30(4,39)22-40-21-29(2,3)20-31-28(38)24-16-23(19-35)17-25(18-24)32-26(36)11-8-7-9-14-33(5)27(37)12-10-15-34/h6,10,12,15-19,39H,1,7-9,11,13-14,20-22H2,2-5H3,(H,31,38)(H,32,36)/b12-10-
InChIKeyPLLAEMTUFJNSNO-BENRWUELSA-N
MW557.69 g/mol
LogP3.31
Rot. Bonds19

About 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide

3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide (PubChem CID 154643253) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide.

Molecular Properties

Compound Name3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide
PubChem CID154643253
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Name3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide
SMILESC=CCC(C)(O)COCC(C)(C)CNC(=O)c1cc(C=O)cc(NC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1
InChIInChI=1S/C30H43N3O7/c1-6-13-30(4,39)22-40-21-29(2,3)20-31-28(38)24-16-23(19-35)17-25(18-24)32-26(36)11-8-7-9-14-33(5)27(37)12-10-15-34/h6,10,12,15-19,39H,1,7-9,11,13-14,20-22H2,2-5H3,(H,31,38)(H,32,36)/b12-10-
InChIKeyPLLAEMTUFJNSNO-BENRWUELSA-N
XLogP3.31
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide with MolForge

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Related Compounds

1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide
CID 167145328
ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
(Z)-N-[3-[[1-(2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-N-methyl-4-oxobut-2-enamide
CID 170966519
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
CID 145077046
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
CID 145404652
(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-N-methyl-4-oxobut-2-enamide
CID 163501013
N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
4-[methoxy(methyl)amino]pent-4-enal;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 142369721
N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 178170142
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
CID 176555739
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516

Frequently Asked Questions

What is the IUPAC name of 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide?
The IUPAC name of 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide (CID 154643253) is 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide.
What is the SMILES notation for 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide?
The canonical SMILES for 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide is C=CCC(C)(O)COCC(C)(C)CNC(=O)c1cc(C=O)cc(NC(=O)CCCCCN(C)C(=O)/C=C\C=O)c1.
What is the InChIKey of 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide?
The InChIKey is PLLAEMTUFJNSNO-BENRWUELSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-6-13-30(4,39)22-40-21-29(2,3)20-31-28(38)24-16-23(19-35)17-25(18-24)32-26(36)11-8-7-9-14-33(5)27(37)12-10-15-34/h6,10,12,15-19,39H,1,7-9,11,13-14,20-22H2,2-5H3,(H,31,38)(H,32,36)/b12-10-.
What are the key properties of 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide?
3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide has a molecular weight of 557.69 g/mol, XLogP of 3.31, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-N-[3-(2-hydroxy-2-methylpent-4-enoxy)-2,2-dimethylpropyl]-5-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]benzamide is sourced from PubChem (CID 154643253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).