(2R)-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

C26H32N4O6 — CID 10345717

IUPAC(2R)-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
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C26H32N4O6/c1-14(2)11-21(23(32)28-15(3)22(31)27-4)29-20(26(35)36)9-10-30-24(33)18-12-16-7-5-6-8-17(16)13-19(18)25(30)34/h5-8,12-15,20-21,29H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,35,36)/t15-,20+,21-/m0/s1
InChIKeyUEGCVARAGOWYMY-RVHYNSKXSA-N
MW496.56 g/mol
LogP1.53
Rot. Bonds11

About (2R)-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

(2R)-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 (PubChem CID 10345717) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2R)-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.

Molecular Properties

Compound Name(2R)-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
PubChem CID10345717
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(2R)-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
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C26H32N4O6/c1-14(2)11-21(23(32)28-15(3)22(31)27-4)29-20(26(35)36)9-10-30-24(33)18-12-16-7-5-6-8-17(16)13-19(18)25(30)34/h5-8,12-15,20-21,29H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,35,36)/t15-,20+,21-/m0/s1
InChIKeyUEGCVARAGOWYMY-RVHYNSKXSA-N
XLogP1.53
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-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 with MolForge

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Launch Full Analysis

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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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10345717) is (2R)-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.
What is the SMILES notation for (2R)-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?
The canonical SMILES for (2R)-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 is CNC(=O)[C@H](C)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)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is UEGCVARAGOWYMY-RVHYNSKXSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-14(2)11-21(23(32)28-15(3)22(31)27-4)29-20(26(35)36)9-10-30-24(33)18-12-16-7-5-6-8-17(16)13-19(18)25(30)34/h5-8,12-15,20-21,29H,9-11H2,1-4H3,(H,27,31)(H,28,32)(H,35,36)/t15-,20+,21-/m0/s1.
What are the key properties of (2R)-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?
(2R)-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 has a molecular weight of 496.56 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10345717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).