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

C32H36N4O7 — CID 11758096

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C32H36N4O7/c1-18(2)14-26(29(39)35-27(28(38)33-3)15-19-8-10-22(37)11-9-19)34-25(32(42)43)12-13-36-30(40)23-16-20-6-4-5-7-21(20)17-24(23)31(36)41/h4-11,16-18,25-27,34,37H,12-15H2,1-3H3,(H,33,38)(H,35,39)(H,42,43)/t25-,26+,27+/m1/s1
InChIKeyOMXCPVVQAGTBGJ-PVHODMMVSA-N
MW588.66 g/mol
LogP2.46
Rot. Bonds13

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

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 11758096) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID11758096
Molecular FormulaC32H36N4O7
Molecular Weight588.66 g/mol
Exact Mass588.26
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C32H36N4O7/c1-18(2)14-26(29(39)35-27(28(38)33-3)15-19-8-10-22(37)11-9-19)34-25(32(42)43)12-13-36-30(40)23-16-20-6-4-5-7-21(20)17-24(23)31(36)41/h4-11,16-18,25-27,34,37H,12-15H2,1-3H3,(H,33,38)(H,35,39)(H,42,43)/t25-,26+,27+/m1/s1
InChIKeyOMXCPVVQAGTBGJ-PVHODMMVSA-N
XLogP2.46
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid (CID 11758096) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is OMXCPVVQAGTBGJ-PVHODMMVSA-N. The full InChI is InChI=1S/C32H36N4O7/c1-18(2)14-26(29(39)35-27(28(38)33-3)15-19-8-10-22(37)11-9-19)34-25(32(42)43)12-13-36-30(40)23-16-20-6-4-5-7-21(20)17-24(23)31(36)41/h4-11,16-18,25-27,34,37H,12-15H2,1-3H3,(H,33,38)(H,35,39)(H,42,43)/t25-,26+,27+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 588.66 g/mol, XLogP of 2.46, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 11758096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).