N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide

C27H33N3O4 — CID 132720589

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O4/c1-4-5-16-28-25(32)20(3)30(18-21-14-12-19(2)13-15-21)24(31)11-8-17-29-26(33)22-9-6-7-10-23(22)27(29)34/h6-7,9-10,12-15,20H,4-5,8,11,16-18H2,1-3H3,(H,28,32)
InChIKeySHFXZJMHIXXRSH-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.70
Rot. Bonds11

About N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132720589) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132720589
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H33N3O4/c1-4-5-16-28-25(32)20(3)30(18-21-14-12-19(2)13-15-21)24(31)11-8-17-29-26(33)22-9-6-7-10-23(22)27(29)34/h6-7,9-10,12-15,20H,4-5,8,11,16-18H2,1-3H3,(H,28,32)
InChIKeySHFXZJMHIXXRSH-UHFFFAOYSA-N
XLogP3.70
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132675366
(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562188
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676501
4-(1,3-dioxoisoindol-2-yl)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132720582
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653039
N-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100653053
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132945545
(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-[(4-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133192256
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-butyl-2-[(4-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]propanamide
CID 132718951
N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide (CID 132720589) is N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is SHFXZJMHIXXRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-4-5-16-28-25(32)20(3)30(18-21-14-12-19(2)13-15-21)24(31)11-8-17-29-26(33)22-9-6-7-10-23(22)27(29)34/h6-7,9-10,12-15,20H,4-5,8,11,16-18H2,1-3H3,(H,28,32).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 463.58 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132720589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).