4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide

C46H56BrN9O7 — CID 174041525

About 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide

4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide (PubChem CID 174041525) has the molecular formula C46H56BrN9O7 and a molecular weight of 926.91 g/mol. Its IUPAC name is 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide
• PubChem CID: 174041525
• Molecular Formula: C46H56BrN9O7
• Molecular Weight: 926.91 g/mol
• Exact Mass: 925.35
• IUPAC Name: 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide
• SMILES: C=NC=C1/C(=N/c2ccc(C(=O)NCCCNCCCC(=O)Nc3cccc(C=O)c3CN(C)C3CCC(=O)NC3=O)cc2OC)N(Cc2ccc(Br)cc2)CC(C)(C)C(=O)N1C
• InChI: InChI=1S/C46H56BrN9O7/c1-46(2)29-56(26-30-13-16-33(47)17-14-30)42(38(25-48-3)55(5)45(46)62)52-36-18-15-31(24-39(36)63-6)43(60)50-23-9-22-49-21-8-12-40(58)51-35-11-7-10-32(28-57)34(35)27-54(4)37-19-20-41(59)53-44(37)61/h7,10-11,13-18,24-25,28,37,49H,3,8-9,12,19-23,26-27,29H2,1-2,4-6H3,(H,50,60)(H,51,58)(H,53,59,61)/b38-25?,52-42-
• InChIKey: AXQJXZFXWRNRBK-BKLMSRPESA-N
• XLogP: 5.21
• TPSA: 194.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide?

The IUPAC name of 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide (CID 174041525) is 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide?

The canonical SMILES for 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide is C=NC=C1/C(=N/c2ccc(C(=O)NCCCNCCCC(=O)Nc3cccc(C=O)c3CN(C)C3CCC(=O)NC3=O)cc2OC)N(Cc2ccc(Br)cc2)CC(C)(C)C(=O)N1C.

What is the InChIKey of 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide?

The InChIKey is AXQJXZFXWRNRBK-BKLMSRPESA-N. The full InChI is InChI=1S/C46H56BrN9O7/c1-46(2)29-56(26-30-13-16-33(47)17-14-30)42(38(25-48-3)55(5)45(46)62)52-36-18-15-31(24-39(36)63-6)43(60)50-23-9-22-49-21-8-12-40(58)51-35-11-7-10-32(28-57)34(35)27-54(4)37-19-20-41(59)53-44(37)61/h7,10-11,13-18,24-25,28,37,49H,3,8-9,12,19-23,26-27,29H2,1-2,4-6H3,(H,50,60)(H,51,58)(H,53,59,61)/b38-25?,52-42-.

What are the key properties of 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide?

4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide has a molecular weight of 926.91 g/mol, XLogP of 5.21, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-bromophenyl)methyl]-4,6,6-trimethyl-3-[(methylideneamino)methylidene]-5-oxo-1,4-diazepan-2-ylidene]amino]-N-[3-[[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide is sourced from PubChem (CID 174041525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).