N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide

C26H30FN3O4 — CID 133226070

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30FN3O4/c1-4-17(2)28-24(32)18(3)30(16-19-10-5-8-13-22(19)27)23(31)14-9-15-29-25(33)20-11-6-7-12-21(20)26(29)34/h5-8,10-13,17-18H,4,9,14-16H2,1-3H3,(H,28,32)
InChIKeyWMFCXTLSVCYXRR-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.53
Rot. Bonds10

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 133226070) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID133226070
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H30FN3O4/c1-4-17(2)28-24(32)18(3)30(16-19-10-5-8-13-22(19)27)23(31)14-9-15-29-25(33)20-11-6-7-12-21(20)26(29)34/h5-8,10-13,17-18H,4,9,14-16H2,1-3H3,(H,28,32)
InChIKeyWMFCXTLSVCYXRR-UHFFFAOYSA-N
XLogP3.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100589345
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100653456
4-(1,3-dioxoisoindol-2-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132674848
(2S)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100663572
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(1,3-dioxoisoindol-2-yl)butanoyl]amino]butanamide
CID 100695662
N-butan-2-yl-2-[(2-fluorophenyl)methyl-propanoylamino]propanamide
CID 133226127
(2S)-N-[(2S)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100714248
N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133194444
(2R)-N-[(2R)-butan-2-yl]-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100684972
N-[(2-chlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132675518
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
CID 100650272

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide (CID 133226070) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is WMFCXTLSVCYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-4-17(2)28-24(32)18(3)30(16-19-10-5-8-13-22(19)27)23(31)14-9-15-29-25(33)20-11-6-7-12-21(20)26(29)34/h5-8,10-13,17-18H,4,9,14-16H2,1-3H3,(H,28,32).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 467.54 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 133226070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).