(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid

C30H33N3O5 — CID 10346437

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-19(2)16-26(27(34)31-14-12-20-8-4-3-5-9-20)32-25(30(37)38)13-15-33-28(35)23-17-21-10-6-7-11-22(21)18-24(23)29(33)36/h3-11,17-19,25-26,32H,12-16H2,1-2H3,(H,31,34)(H,37,38)/t25-,26+/m1/s1
InChIKeyYSOWDIROXDYGJM-FTJBHMTQSA-N
MW515.61 g/mol
LogP3.64
Rot. Bonds12

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid (PubChem CID 10346437) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid
PubChem CID10346437
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C30H33N3O5/c1-19(2)16-26(27(34)31-14-12-20-8-4-3-5-9-20)32-25(30(37)38)13-15-33-28(35)23-17-21-10-6-7-11-22(21)18-24(23)29(33)36/h3-11,17-19,25-26,32H,12-16H2,1-2H3,(H,31,34)(H,37,38)/t25-,26+/m1/s1
InChIKeyYSOWDIROXDYGJM-FTJBHMTQSA-N
XLogP3.64
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid (CID 10346437) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid?
The InChIKey is YSOWDIROXDYGJM-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-19(2)16-26(27(34)31-14-12-20-8-4-3-5-9-20)32-25(30(37)38)13-15-33-28(35)23-17-21-10-6-7-11-22(21)18-24(23)29(33)36/h3-11,17-19,25-26,32H,12-16H2,1-2H3,(H,31,34)(H,37,38)/t25-,26+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid has a molecular weight of 515.61 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10346437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).