4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid

C31H33N3O5 — CID 67556013

IUPAC4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](NC(CCC(=O)O)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-20(2)17-26(29(37)32-19-21-9-5-3-6-10-21)33-27(15-16-28(35)36)34-30(38)24-14-13-23(18-25(24)31(34)39)22-11-7-4-8-12-22/h3-14,18,20,26-27,33H,15-17,19H2,1-2H3,(H,32,37)(H,35,36)/t26-,27?/m0/s1
InChIKeyNLMICDYJMMIYIW-QBHOUYDASA-N
MW527.62 g/mol
LogP4.46
Rot. Bonds12

About 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid

4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (PubChem CID 67556013) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
PubChem CID67556013
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](NC(CCC(=O)O)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33N3O5/c1-20(2)17-26(29(37)32-19-21-9-5-3-6-10-21)33-27(15-16-28(35)36)34-30(38)24-14-13-23(18-25(24)31(34)39)22-11-7-4-8-12-22/h3-14,18,20,26-27,33H,15-17,19H2,1-2H3,(H,32,37)(H,35,36)/t26-,27?/m0/s1
InChIKeyNLMICDYJMMIYIW-QBHOUYDASA-N
XLogP4.46
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
CID 70073819
2-[benzylcarbamoyl(3-methylbutyl)amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid
CID 70073818
tert-butyl 2-[[1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 19017445
(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
CID 69484811
4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 10370197
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[(3-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 18325309
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]pentan-2-yl]amino]butanoic acid
CID 10415842
4-[[[(2S)-2-[[(3R)-1-(1,3-dioxobenzo[f]isoindol-2-yl)-5,5-dimethyl-4-oxohexan-3-yl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 70091673
2-[[1-[(3,5-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
CID 18325486
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The IUPAC name of 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid (CID 67556013) is 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The canonical SMILES for 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is CC(C)C[C@H](NC(CCC(=O)O)N1C(=O)c2ccc(-c3ccccc3)cc2C1=O)C(=O)NCc1ccccc1.
What is the InChIKey of 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
The InChIKey is NLMICDYJMMIYIW-QBHOUYDASA-N. The full InChI is InChI=1S/C31H33N3O5/c1-20(2)17-26(29(37)32-19-21-9-5-3-6-10-21)33-27(15-16-28(35)36)34-30(38)24-14-13-23(18-25(24)31(34)39)22-11-7-4-8-12-22/h3-14,18,20,26-27,33H,15-17,19H2,1-2H3,(H,32,37)(H,35,36)/t26-,27?/m0/s1.
What are the key properties of 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid?
4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid has a molecular weight of 527.62 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxo-5-phenylisoindol-2-yl)butanoic acid is sourced from PubChem (CID 67556013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).