3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C54H66N8O8 — CID 158188437

About 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 158188437) has the molecular formula C54H66N8O8 and a molecular weight of 955.17 g/mol. Its IUPAC name is 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 158188437
• Molecular Formula: C54H66N8O8
• Molecular Weight: 955.17 g/mol
• Exact Mass: 954.50
• IUPAC Name: 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(C2CCCCC2)C1=O)c1ccccc1.C[C@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(Cc2ccccc2)C1=O)C(C)(C)C
• InChI: InChI=1S/C28H34N4O4.C26H32N4O4/c1-4-21(18-12-7-5-8-13-18)29-23-24(28(36)32(27(23)35)19-14-9-6-10-15-19)30-22-17-11-16-20(25(22)33)26(34)31(2)3;1-16(26(2,3)4)27-20-21(25(34)30(24(20)33)15-17-11-8-7-9-12-17)28-19-14-10-13-18(22(19)31)23(32)29(5)6/h5,7-8,11-13,16-17,19,21,29-30,33H,4,6,9-10,14-15H2,1-3H3;7-14,16,27-28,31H,15H2,1-6H3/t21-;16-/m10/s1
• InChIKey: FZKZVSBEGHPDJU-JSZKYIGDSA-N
• XLogP: 7.47
• TPSA: 203.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.17
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 158188437) is 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(C2CCCCC2)C1=O)c1ccccc1.C[C@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)N(Cc2ccccc2)C1=O)C(C)(C)C.

What is the InChIKey of 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is FZKZVSBEGHPDJU-JSZKYIGDSA-N. The full InChI is InChI=1S/C28H34N4O4.C26H32N4O4/c1-4-21(18-12-7-5-8-13-18)29-23-24(28(36)32(27(23)35)19-14-9-6-10-15-19)30-22-17-11-16-20(25(22)33)26(34)31(2)3;1-16(26(2,3)4)27-20-21(25(34)30(24(20)33)15-17-11-8-7-9-12-17)28-19-14-10-13-18(22(19)31)23(32)29(5)6/h5,7-8,11-13,16-17,19,21,29-30,33H,4,6,9-10,14-15H2,1-3H3;7-14,16,27-28,31H,15H2,1-6H3/t21-;16-/m10/s1.

What are the key properties of 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 955.17 g/mol, XLogP of 7.47, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-benzyl-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1-cyclohexyl-2,5-dioxo-4-[[(1R)-1-phenylpropyl]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 158188437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).