2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one

C50H51BN12O8 — CID 158809091

About 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one (PubChem CID 158809091) has the molecular formula C50H51BN12O8 and a molecular weight of 958.85 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one.

Molecular Properties

• Compound Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
• PubChem CID: 158809091
• Molecular Formula: C50H51BN12O8
• Molecular Weight: 958.85 g/mol
• Exact Mass: 958.40
• IUPAC Name: 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(Cc4nc(-c5ccccc5)no4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.O=B/C=N/C1CCCCN(Cc2nc(-c3ccccc3)no2)C1=O
• InChI: InChI=1S/C34H34N8O5.C16H17BN4O3/c1-21-17-24-18-25(13-15-28(24)46-21)36-34(39-31(43)23-12-14-26(35-19-23)32(44)41(2)3)37-27-11-7-8-16-42(33(27)45)20-29-38-30(40-47-29)22-9-5-4-6-10-22;22-16-13(18-11-17-23)8-4-5-9-21(16)10-14-19-15(20-24-14)12-6-2-1-3-7-12/h4-6,9-10,12-15,17-19,27H,7-8,11,16,20H2,1-3H3,(H2,36,37,39,43);1-3,6-7,11,13H,4-5,8-10H2/b;18-11+/t27-;/m0./s1
• InChIKey: IULIOOOJULFTMX-VQJRYCCZSA-N
• XLogP: 6.36
• TPSA: 247.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?

The IUPAC name of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one (CID 158809091) is 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one.

What is the SMILES notation for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?

The canonical SMILES for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(Cc4nc(-c5ccccc5)no4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1.O=B/C=N/C1CCCCN(Cc2nc(-c3ccccc3)no2)C1=O.

What is the InChIKey of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?

The InChIKey is IULIOOOJULFTMX-VQJRYCCZSA-N. The full InChI is InChI=1S/C34H34N8O5.C16H17BN4O3/c1-21-17-24-18-25(13-15-28(24)46-21)36-34(39-31(43)23-12-14-26(35-19-23)32(44)41(2)3)37-27-11-7-8-16-42(33(27)45)20-29-38-30(40-47-29)22-9-5-4-6-10-22;22-16-13(18-11-17-23)8-4-5-9-21(16)10-14-19-15(20-24-14)12-6-2-1-3-7-12/h4-6,9-10,12-15,17-19,27H,7-8,11,16,20H2,1-3H3,(H2,36,37,39,43);1-3,6-7,11,13H,4-5,8-10H2/b;18-11+/t27-;/m0./s1.

What are the key properties of 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one?

2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one has a molecular weight of 958.85 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide;3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 158809091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).