N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide

C27H41N5O6 — CID 59758240

IUPACN'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
SMILESCN/C(C)=C\C(=O)Cc1ccc(NC(=O)CC(=O)NCCOCCCNC(=O)NCCCCCC=O)cc1
InChIInChI=1S/C27H41N5O6/c1-21(28-2)18-24(34)19-22-8-10-23(11-9-22)32-26(36)20-25(35)29-14-17-38-16-7-13-31-27(37)30-12-5-3-4-6-15-33/h8-11,15,18,28H,3-7,12-14,16-17,19-20H2,1-2H3,(H,29,35)(H,32,36)(H2,30,31,37)/b21-18-
InChIKeyZTDHDEBZXQQUBP-UZYVYHOESA-N
MW531.65 g/mol
LogP1.83
Rot. Bonds20

About N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide

N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide (PubChem CID 59758240) has the molecular formula C27H41N5O6 and a molecular weight of 531.65 g/mol. Its IUPAC name is N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide.

Molecular Properties

Compound NameN'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
PubChem CID59758240
Molecular FormulaC27H41N5O6
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC NameN'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide
SMILESCN/C(C)=C\C(=O)Cc1ccc(NC(=O)CC(=O)NCCOCCCNC(=O)NCCCCCC=O)cc1
InChIInChI=1S/C27H41N5O6/c1-21(28-2)18-24(34)19-22-8-10-23(11-9-22)32-26(36)20-25(35)29-14-17-38-16-7-13-31-27(37)30-12-5-3-4-6-15-33/h8-11,15,18,28H,3-7,12-14,16-17,19-20H2,1-2H3,(H,29,35)(H,32,36)(H2,30,31,37)/b21-18-
InChIKeyZTDHDEBZXQQUBP-UZYVYHOESA-N
XLogP1.83
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 51.83
H-Bond Donors ≤ 55
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(3-ethoxypropylcarbamoylamino)-N-(4-fluorophenyl)acetamide
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4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
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2-[3-(2-hydroxyethoxy)propylamino]-N-(4-methylphenyl)acetamide
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2-(4-acetamidophenyl)-N-(6-aminohexyl)acetamide
CID 108792623
3-[[2-[4-[[[2-(3-formamidopropoxy)acetyl]amino]methyl]phenyl]acetyl]amino]-N-methylpropanamide
CID 59745848
N'-[(Z)-13-(2-anilino-2-oxoethoxy)tridec-5-enyl]-N-methyloxamide
CID 126483519
N-(3-methylbutyl)-5-[2-[2-[(6-methyl-2-oxoheptyl)amino]ethoxy]ethoxy]pentanamide;4-methyl-N-[2-[2-[5-(3-methylbutylamino)-5-oxopentoxy]ethoxy]ethyl]pentanamide;4-methyl-N-[2-[2-(7-methyl-4-oxooctoxy)ethoxy]ethyl]pentanamide;N-[2-[2-[4-oxo-5-(4-propan-2-ylphenyl)pentoxy]ethoxy]ethyl]-2-(4-propan-2-ylphenyl)acetamide;1-[2-[2-[4-oxo-5-(4-propan-2-ylphenyl)pentoxy]ethoxy]ethyl]-3-(4-propan-2-ylphenyl)urea;5-[2-[2-[[2-oxo-3-(4-propan-2-ylphenyl)propyl]amino]ethoxy]ethoxy]-N-(4-propan-2-ylphenyl)pentanamide;5-[2-[2-[[2-oxo-3-(4-propan-2-ylphenyl)propyl]amino]ethoxy]ethoxy]-1-(4-propan-2-ylphenyl)pentan-2-one
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N-[4-(aminomethyl)phenyl]-8-oxooctanamide;N-methylhydroxylamine;palladium
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3-(3-formamidopropoxy)-N-[2-(3-oxopropoxy)ethyl]propanamide
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2-[4-(methylamino)-4-oxobutoxy]ethyl-[3-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]azanidyl-3-oxopropanoyl]azanide;bis(rubidium(1+))
CID 58705342

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide?
The IUPAC name of N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide (CID 59758240) is N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide.
What is the SMILES notation for N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide?
The canonical SMILES for N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide is CN/C(C)=C\C(=O)Cc1ccc(NC(=O)CC(=O)NCCOCCCNC(=O)NCCCCCC=O)cc1.
What is the InChIKey of N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide?
The InChIKey is ZTDHDEBZXQQUBP-UZYVYHOESA-N. The full InChI is InChI=1S/C27H41N5O6/c1-21(28-2)18-24(34)19-22-8-10-23(11-9-22)32-26(36)20-25(35)29-14-17-38-16-7-13-31-27(37)30-12-5-3-4-6-15-33/h8-11,15,18,28H,3-7,12-14,16-17,19-20H2,1-2H3,(H,29,35)(H,32,36)(H2,30,31,37)/b21-18-.
What are the key properties of N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide?
N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide has a molecular weight of 531.65 g/mol, XLogP of 1.83, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]-N-[2-[3-(6-oxohexylcarbamoylamino)propoxy]ethyl]propanediamide is sourced from PubChem (CID 59758240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).