3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C28H33N3O6 — CID 70084276

IUPAC3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C(C)NC(=O)C(C1CCCCC1)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C28H33N3O6/c1-16(24(32)29-2)30-25(33)23(17-8-4-3-5-9-17)20(28(36)37)12-13-31-26(34)21-14-18-10-6-7-11-19(18)15-22(21)27(31)35/h6-7,10-11,14-17,20,23H,3-5,8-9,12-13H2,1-2H3,(H,29,32)(H,30,33)(H,36,37)
InChIKeyABBGTHHBAZLFKI-UHFFFAOYSA-N
MW507.59 g/mol
LogP2.97
Rot. Bonds9

About 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70084276) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70084276
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCNC(=O)C(C)NC(=O)C(C1CCCCC1)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C28H33N3O6/c1-16(24(32)29-2)30-25(33)23(17-8-4-3-5-9-17)20(28(36)37)12-13-31-26(34)21-14-18-10-6-7-11-19(18)15-22(21)27(31)35/h6-7,10-11,14-17,20,23H,3-5,8-9,12-13H2,1-2H3,(H,29,32)(H,30,33)(H,36,37)
InChIKeyABBGTHHBAZLFKI-UHFFFAOYSA-N
XLogP2.97
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.97
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 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 70084276) is 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)C(C)NC(=O)C(C1CCCCC1)C(CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ABBGTHHBAZLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-16(24(32)29-2)30-25(33)23(17-8-4-3-5-9-17)20(28(36)37)12-13-31-26(34)21-14-18-10-6-7-11-19(18)15-22(21)27(31)35/h6-7,10-11,14-17,20,23H,3-5,8-9,12-13H2,1-2H3,(H,29,32)(H,30,33)(H,36,37).
What are the key properties of 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 507.59 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[2-(1,3-dioxobenzo[f]isoindol-2-yl)ethyl]-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70084276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).