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

C28H29N3O5 — CID 10345348

IUPAC(2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C28H29N3O5/c1-17(2)14-24(25(32)29-20-10-4-3-5-11-20)30-23(28(35)36)12-13-31-26(33)21-15-18-8-6-7-9-19(18)16-22(21)27(31)34/h3-11,15-17,23-24,30H,12-14H2,1-2H3,(H,29,32)(H,35,36)/t23-,24+/m1/s1
InChIKeyQTEIHMLBMPKKIZ-RPWUZVMVSA-N
MW487.56 g/mol
LogP3.92
Rot. Bonds10

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

(2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 10345348) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
PubChem CID10345348
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name(2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIInChI=1S/C28H29N3O5/c1-17(2)14-24(25(32)29-20-10-4-3-5-11-20)30-23(28(35)36)12-13-31-26(33)21-15-18-8-6-7-9-19(18)16-22(21)27(31)34/h3-11,15-17,23-24,30H,12-14H2,1-2H3,(H,29,32)(H,35,36)/t23-,24+/m1/s1
InChIKeyQTEIHMLBMPKKIZ-RPWUZVMVSA-N
XLogP3.92
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.92
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

4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
CID 70045678
4-[[[(2S)-2-[[(1R)-1-carboxy-3-(1,3-dioxobenzo[f]isoindol-2-yl)propyl]amino]-4-methylpentanoyl]amino]methyl]benzoic acid
CID 10370197
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
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]amino]butanoic acid
CID 10458439
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
(2R)-2-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
CID 18653471
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 18653470
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
(2R)-2-[[(2S)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
CID 18653485
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-oxo-1-(3-oxo-2-phenylpiperazin-1-yl)pentan-2-yl]amino]butanoic acid
CID 18653545
(2R)-4-(1,3-dioxo-5-propoxyisoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
CID 10438212

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 10345348) is (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The InChIKey is QTEIHMLBMPKKIZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-17(2)14-24(25(32)29-20-10-4-3-5-11-20)30-23(28(35)36)12-13-31-26(33)21-15-18-8-6-7-9-19(18)16-22(21)27(31)34/h3-11,15-17,23-24,30H,12-14H2,1-2H3,(H,29,32)(H,35,36)/t23-,24+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
(2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 487.56 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10345348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).