(2R)-4-(5-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 10326272

IUPAC(2R)-4-(5-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)c2cc3cccc(OC)c3cc2C1=O)C(=O)O
InChIInChI=1S/C33H38N4O7/c1-19(2)15-26(30(39)36-27(29(38)34-3)16-20-9-6-5-7-10-20)35-25(33(42)43)13-14-37-31(40)23-17-21-11-8-12-28(44-4)22(21)18-24(23)32(37)41/h5-12,17-19,25-27,35H,13-16H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t25-,26+,27+/m1/s1
InChIKeyYCHWBZQRFSMZCL-PVHODMMVSA-N
MW602.69 g/mol
LogP2.77
Rot. Bonds14

About (2R)-4-(5-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-(5-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 10326272) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is (2R)-4-(5-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-(5-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 CID10326272
Molecular FormulaC33H38N4O7
Molecular Weight602.69 g/mol
Exact Mass602.27
IUPAC Name(2R)-4-(5-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)c2cc3cccc(OC)c3cc2C1=O)C(=O)O
InChIInChI=1S/C33H38N4O7/c1-19(2)15-26(30(39)36-27(29(38)34-3)16-20-9-6-5-7-10-20)35-25(33(42)43)13-14-37-31(40)23-17-21-11-8-12-28(44-4)22(21)18-24(23)32(37)41/h5-12,17-19,25-27,35H,13-16H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t25-,26+,27+/m1/s1
InChIKeyYCHWBZQRFSMZCL-PVHODMMVSA-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-(5-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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-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-(5-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 10326272) is (2R)-4-(5-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-(5-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-(5-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)c2cc3cccc(OC)c3cc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(5-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 YCHWBZQRFSMZCL-PVHODMMVSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-19(2)15-26(30(39)36-27(29(38)34-3)16-20-9-6-5-7-10-20)35-25(33(42)43)13-14-37-31(40)23-17-21-11-8-12-28(44-4)22(21)18-24(23)32(37)41/h5-12,17-19,25-27,35H,13-16H2,1-4H3,(H,34,38)(H,36,39)(H,42,43)/t25-,26+,27+/m1/s1.
What are the key properties of (2R)-4-(5-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-(5-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-(5-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 10326272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).