N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C28H35N3O5 — CID 132945545

IUPACN-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O5/c1-4-6-17-29-26(33)24(5-2)31(19-20-13-15-21(36-3)16-14-20)25(32)12-9-18-30-27(34)22-10-7-8-11-23(22)28(30)35/h7-8,10-11,13-16,24H,4-6,9,12,17-19H2,1-3H3,(H,29,33)
InChIKeyQUUPYDHGOGAZSI-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.80
Rot. Bonds13

About N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132945545) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132945545
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC NameN-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O5/c1-4-6-17-29-26(33)24(5-2)31(19-20-13-15-21(36-3)16-14-20)25(32)12-9-18-30-27(34)22-10-7-8-11-23(22)28(30)35/h7-8,10-11,13-16,24H,4-6,9,12,17-19H2,1-3H3,(H,29,33)
InChIKeyQUUPYDHGOGAZSI-UHFFFAOYSA-N
XLogP3.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562188
4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719607
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 132720589
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618554
(2R)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100684972
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133201145
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100712250
2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
CID 132677818
(2S)-N-[(2S)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714248
(2S)-2-[benzyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-propylbutanamide
CID 100542053

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132945545) is N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is QUUPYDHGOGAZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-4-6-17-29-26(33)24(5-2)31(19-20-13-15-21(36-3)16-14-20)25(32)12-9-18-30-27(34)22-10-7-8-11-23(22)28(30)35/h7-8,10-11,13-16,24H,4-6,9,12,17-19H2,1-3H3,(H,29,33).
What are the key properties of N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 493.60 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).