3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C26H36N4O5 — CID 58736720

About 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 58736720) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 58736720
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)N[C@@H](C)C1CCCCC1
• InChI: InChI=1S/C26H36N4O5/c1-14(2)19(25(34)27-15(3)16-10-7-6-8-11-16)29-21-20(23(32)24(21)33)28-18-13-9-12-17(22(18)31)26(35)30(4)5/h9,12-16,19,28-29,31H,6-8,10-11H2,1-5H3,(H,27,34)/t15-,19+/m0/s1
• InChIKey: QSWQKTWXGYYCDX-HNAYVOBHSA-N
• XLogP: 2.96
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 58736720) is 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)N[C@@H](C)C1CCCCC1.

What is the InChIKey of 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is QSWQKTWXGYYCDX-HNAYVOBHSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-14(2)19(25(34)27-15(3)16-10-7-6-8-11-16)29-21-20(23(32)24(21)33)28-18-13-9-12-17(22(18)31)26(35)30(4)5/h9,12-16,19,28-29,31H,6-8,10-11H2,1-5H3,(H,27,34)/t15-,19+/m0/s1.

What are the key properties of 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 58736720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).