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

C23H27N3O5 — CID 10387692

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C23H27N3O5/c1-13(2)10-19(20(27)24-3)25-18(23(30)31)8-9-26-21(28)16-11-14-6-4-5-7-15(14)12-17(16)22(26)29/h4-7,11-13,18-19,25H,8-10H2,1-3H3,(H,24,27)(H,30,31)/t18-,19+/m1/s1
InChIKeyCLDWFWQEHSJBDI-MOPGFXCFSA-N
MW425.49 g/mol
LogP2.03
Rot. Bonds9

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

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10387692) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10387692
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C23H27N3O5/c1-13(2)10-19(20(27)24-3)25-18(23(30)31)8-9-26-21(28)16-11-14-6-4-5-7-15(14)12-17(16)22(26)29/h4-7,11-13,18-19,25H,8-10H2,1-3H3,(H,24,27)(H,30,31)/t18-,19+/m1/s1
InChIKeyCLDWFWQEHSJBDI-MOPGFXCFSA-N
XLogP2.03
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid (CID 10387692) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-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-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid is CNC(=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)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is CLDWFWQEHSJBDI-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-13(2)10-19(20(27)24-3)25-18(23(30)31)8-9-26-21(28)16-11-14-6-4-5-7-15(14)12-17(16)22(26)29/h4-7,11-13,18-19,25H,8-10H2,1-3H3,(H,24,27)(H,30,31)/t18-,19+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 425.49 g/mol, XLogP of 2.03, 9 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-(methylamino)-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10387692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).