4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

C29H38N6O8 — CID 5119958

IUPAC4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H38N6O8/c1-3-42-22-12-8-20(9-13-22)30-24(36)16-18-28(40)34-32-26(38)6-5-7-27(39)33-35-29(41)19-17-25(37)31-21-10-14-23(15-11-21)43-4-2/h8-15H,3-7,16-19H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyMJMLEERKUHJBPS-UHFFFAOYSA-N
MW598.66 g/mol
LogP2.09
Rot. Bonds16

About 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide

4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (PubChem CID 5119958) has the molecular formula C29H38N6O8 and a molecular weight of 598.66 g/mol. Its IUPAC name is 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
PubChem CID5119958
Molecular FormulaC29H38N6O8
Molecular Weight598.66 g/mol
Exact Mass598.28
IUPAC Name4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H38N6O8/c1-3-42-22-12-8-20(9-13-22)30-24(36)16-18-28(40)34-32-26(38)6-5-7-27(39)33-35-29(41)19-17-25(37)31-21-10-14-23(15-11-21)43-4-2/h8-15H,3-7,16-19H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyMJMLEERKUHJBPS-UHFFFAOYSA-N
XLogP2.09
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 52.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[9-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-9-oxononanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119960
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-(4-ethoxyphenyl)-4-oxo-4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]butanamide
CID 5118299
N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
N-(4-ethoxyphenyl)-5-oxo-5-phenylpentanamide
CID 110356036
N-(4-ethoxyphenyl)-4-oxo-4-[2-[(E)-3-phenylprop-2-enoyl]hydrazinyl]butanamide
CID 6275606
4-[2-(2-chlorobenzoyl)hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 4545792
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
6-azido-N-(4-ethoxyphenyl)hexanamide
CID 42612189
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide (CID 5119958) is 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is CCOc1ccc(NC(=O)CCC(=O)NNC(=O)CCCC(=O)NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
The InChIKey is MJMLEERKUHJBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O8/c1-3-42-22-12-8-20(9-13-22)30-24(36)16-18-28(40)34-32-26(38)6-5-7-27(39)33-35-29(41)19-17-25(37)31-21-10-14-23(15-11-21)43-4-2/h8-15H,3-7,16-19H2,1-2H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,41).
What are the key properties of 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide?
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide has a molecular weight of 598.66 g/mol, XLogP of 2.09, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 5119958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).