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

C33H38N4O7 — CID 10031524

IUPAC(2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O
InChIInChI=1S/C33H38N4O7/c1-19(2)16-25(30(39)36-26(29(38)34-3)17-20-10-6-5-7-11-20)35-24(33(42)43)14-15-37-31(40)23-18-21-12-8-9-13-22(21)28(44-4)27(23)32(37)41/h5-13,18-19,24-26,35H,14-17H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t24-,25+,26+/m1/s1
InChIKeyPAILGNIROCKBQU-ZNZIZOMTSA-N
MW602.69 g/mol
LogP2.77
Rot. Bonds14

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

(2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10031524) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10031524
Molecular FormulaC33H38N4O7
Molecular Weight602.69 g/mol
Exact Mass602.27
IUPAC Name(2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O
InChIInChI=1S/C33H38N4O7/c1-19(2)16-25(30(39)36-26(29(38)34-3)17-20-10-6-5-7-11-20)35-24(33(42)43)14-15-37-31(40)23-18-21-12-8-9-13-22(21)28(44-4)27(23)32(37)41/h5-13,18-19,24-26,35H,14-17H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t24-,25+,26+/m1/s1
InChIKeyPAILGNIROCKBQU-ZNZIZOMTSA-N
XLogP2.77
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-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-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-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 10031524) is (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is PAILGNIROCKBQU-ZNZIZOMTSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-19(2)16-25(30(39)36-26(29(38)34-3)17-20-10-6-5-7-11-20)35-24(33(42)43)14-15-37-31(40)23-18-21-12-8-9-13-22(21)28(44-4)27(23)32(37)41/h5-13,18-19,24-26,35H,14-17H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t24-,25+,26+/m1/s1.
What are the key properties of (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 602.69 g/mol, XLogP of 2.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methoxy-1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10031524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).