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

C28H35N3O5 — CID 132618554

IUPACN-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O5/c1-6-23(25(33)29-28(2,3)4)31(18-19-11-9-12-20(17-19)36-5)24(32)15-10-16-30-26(34)21-13-7-8-14-22(21)27(30)35/h7-9,11-14,17,23H,6,10,15-16,18H2,1-5H3,(H,29,33)
InChIKeyAEVZRMOQIGUPIJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.79
Rot. Bonds10

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

N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132618554) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID132618554
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC NameN-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H35N3O5/c1-6-23(25(33)29-28(2,3)4)31(18-19-11-9-12-20(17-19)36-5)24(32)15-10-16-30-26(34)21-13-7-8-14-22(21)27(30)35/h7-9,11-14,17,23H,6,10,15-16,18H2,1-5H3,(H,29,33)
InChIKeyAEVZRMOQIGUPIJ-UHFFFAOYSA-N
XLogP3.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133201145
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]butanamide
CID 132760854
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133151144
2-[(3-methoxyphenyl)methyl-[4-(2-oxobenzo[cd]indol-1-yl)butanoyl]amino]-N-methylbutanamide
CID 132943512
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 133148337
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132945545
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623950
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-oxobenzo[cd]indol-1-yl)butanamide
CID 100712250
N-tert-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132614129
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132618554) is N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is AEVZRMOQIGUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-6-23(25(33)29-28(2,3)4)31(18-19-11-9-12-20(17-19)36-5)24(32)15-10-16-30-26(34)21-13-7-8-14-22(21)27(30)35/h7-9,11-14,17,23H,6,10,15-16,18H2,1-5H3,(H,29,33).
What are the key properties of N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 493.60 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132618554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).