N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide

C32H34FN3O4 — CID 100650272

IUPACN-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H34FN3O4/c1-2-3-19-34-30(38)28(21-23-12-5-4-6-13-23)36(22-24-14-7-10-17-27(24)33)29(37)18-11-20-35-31(39)25-15-8-9-16-26(25)32(35)40/h4-10,12-17,28H,2-3,11,18-22H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyOKJVCTVKGOODDY-MUUNZHRXSA-N
MW543.64 g/mol
LogP4.76
Rot. Bonds13

About N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide

N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 100650272) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID100650272
Molecular FormulaC32H34FN3O4
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC NameN-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H34FN3O4/c1-2-3-19-34-30(38)28(21-23-12-5-4-6-13-23)36(22-24-14-7-10-17-27(24)33)29(37)18-11-20-35-31(39)25-15-8-9-16-26(25)32(35)40/h4-10,12-17,28H,2-3,11,18-22H2,1H3,(H,34,38)/t28-/m1/s1
InChIKeyOKJVCTVKGOODDY-MUUNZHRXSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.76
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

N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100740864
N-benzyl-4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100663315
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100649276
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642376
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642387
4-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100516379
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]-4-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 100649295
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide (CID 100650272) is N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is OKJVCTVKGOODDY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-2-3-19-34-30(38)28(21-23-12-5-4-6-13-23)36(22-24-14-7-10-17-27(24)33)29(37)18-11-20-35-31(39)25-15-8-9-16-26(25)32(35)40/h4-10,12-17,28H,2-3,11,18-22H2,1H3,(H,34,38)/t28-/m1/s1.
What are the key properties of N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide?
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 543.64 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100650272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).