4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide

C179H222FN36O28+ — CID 158004960

IUPAC4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
SMILESC.C.C.C.C.C.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)O)nc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc[n+](O)c3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)cc(F)c2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccncc3)ccc2o1
InChIInChI=1S/C32H38N6O5.C29H32N6O6.C28H31FN6O4.C28H32N6O5.2C28H32N6O4.6CH4/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37;1-18-14-20-15-21(8-10-24(20)41-18)31-29(33-26(37)19-7-9-23(28(39)40)30-16-19)32-22-6-2-3-13-35(27(22)38)17-25(36)34-11-4-5-12-34;1-18-13-20-14-21(15-22(29)25(20)39-18)31-28(33-26(37)19-7-6-9-30-16-19)32-23-8-2-3-12-35(27(23)38)17-24(36)34-10-4-5-11-34;1-19-15-21-16-22(9-10-24(21)39-19)29-28(31-26(36)20-7-6-14-34(38)17-20)30-23-8-2-3-13-33(27(23)37)18-25(35)32-11-4-5-12-32;1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33;1-19-16-21-17-22(7-8-24(21)38-19)30-28(32-26(36)20-9-11-29-12-10-20)31-23-6-2-3-15-34(27(23)37)18-25(35)33-13-4-5-14-33;;;;;;/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40);7-10,14-16,22H,2-6,11-13,17H2,1H3,(H,39,40)(H2,31,32,33,37);6-7,9,13-16,23H,2-5,8,10-12,17H2,1H3,(H2,31,32,33,37);6-7,9-10,14-17,23H,2-5,8,11-13,18H2,1H3,(H2-,29,30,31,36,38);6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36);7-12,16-17,23H,2-6,13-15,18H2,1H3,(H2,30,31,32,36);6*1H4/p+1/t;;4*23-;;;;;;/m..0000....../s1
InChIKeyGINBIJZPRXLNDO-IJJOAHPQSA-O
MW3344.97 g/mol
LogP23.12
Rot. Bonds32

About 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide

4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide (PubChem CID 158004960) has the molecular formula C179H222FN36O28+ and a molecular weight of 3344.97 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
PubChem CID158004960
Molecular FormulaC179H222FN36O28+
Molecular Weight3344.97 g/mol
Exact Mass3342.70
IUPAC Name4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
SMILESC.C.C.C.C.C.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)O)nc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc[n+](O)c3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)cc(F)c2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccncc3)ccc2o1
InChIInChI=1S/C32H38N6O5.C29H32N6O6.C28H31FN6O4.C28H32N6O5.2C28H32N6O4.6CH4/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37;1-18-14-20-15-21(8-10-24(20)41-18)31-29(33-26(37)19-7-9-23(28(39)40)30-16-19)32-22-6-2-3-13-35(27(22)38)17-25(36)34-11-4-5-12-34;1-18-13-20-14-21(15-22(29)25(20)39-18)31-28(33-26(37)19-7-6-9-30-16-19)32-23-8-2-3-12-35(27(23)38)17-24(36)34-10-4-5-11-34;1-19-15-21-16-22(9-10-24(21)39-19)29-28(31-26(36)20-7-6-14-34(38)17-20)30-23-8-2-3-13-33(27(23)37)18-25(35)32-11-4-5-12-32;1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33;1-19-16-21-17-22(7-8-24(21)38-19)30-28(32-26(36)20-9-11-29-12-10-20)31-23-6-2-3-15-34(27(23)37)18-25(35)33-13-4-5-14-33;;;;;;/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40);7-10,14-16,22H,2-6,11-13,17H2,1H3,(H,39,40)(H2,31,32,33,37);6-7,9,13-16,23H,2-5,8,10-12,17H2,1H3,(H2,31,32,33,37);6-7,9-10,14-17,23H,2-5,8,11-13,18H2,1H3,(H2-,29,30,31,36,38);6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36);7-12,16-17,23H,2-6,13-15,18H2,1H3,(H2,30,31,32,36);6*1H4/p+1/t;;4*23-;;;;;;/m..0000....../s1
InChIKeyGINBIJZPRXLNDO-IJJOAHPQSA-O
XLogP23.12
TPSA776.78 Ų
H-Bond Donors14
H-Bond Acceptors37
Rotatable Bonds32
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003344.97
LogP ≤ 523.12
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
CID 20691299
N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
CID 20691300
1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide
CID 59969841
4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
CID 45488048
6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
CID 20691076
2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1-oxidopyridin-1-ium-2,5-dicarboxamide
CID 20691364
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[1-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
CID 20691360
N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 20691206
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
2-N,2-N-dimethyl-5-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxoazepan-3-yl]carbamimidoyl]pyridine-2,5-dicarboxamide
CID 10281519
2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
CID 20690950

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide (CID 158004960) is 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide is C.C.C.C.C.C.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1.Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)O)nc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc[n+](O)c3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)cc(F)c2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3cccnc3)ccc2o1.Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccncc3)ccc2o1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?
The InChIKey is GINBIJZPRXLNDO-IJJOAHPQSA-O. The full InChI is InChI=1S/C32H38N6O5.C29H32N6O6.C28H31FN6O4.C28H32N6O5.2C28H32N6O4.6CH4/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37;1-18-14-20-15-21(8-10-24(20)41-18)31-29(33-26(37)19-7-9-23(28(39)40)30-16-19)32-22-6-2-3-13-35(27(22)38)17-25(36)34-11-4-5-12-34;1-18-13-20-14-21(15-22(29)25(20)39-18)31-28(33-26(37)19-7-6-9-30-16-19)32-23-8-2-3-12-35(27(23)38)17-24(36)34-10-4-5-11-34;1-19-15-21-16-22(9-10-24(21)39-19)29-28(31-26(36)20-7-6-14-34(38)17-20)30-23-8-2-3-13-33(27(23)37)18-25(35)32-11-4-5-12-32;1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33;1-19-16-21-17-22(7-8-24(21)38-19)30-28(32-26(36)20-9-11-29-12-10-20)31-23-6-2-3-15-34(27(23)37)18-25(35)33-13-4-5-14-33;;;;;;/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40);7-10,14-16,22H,2-6,11-13,17H2,1H3,(H,39,40)(H2,31,32,33,37);6-7,9,13-16,23H,2-5,8,10-12,17H2,1H3,(H2,31,32,33,37);6-7,9-10,14-17,23H,2-5,8,11-13,18H2,1H3,(H2-,29,30,31,36,38);6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36);7-12,16-17,23H,2-6,13-15,18H2,1H3,(H2,30,31,32,36);6*1H4/p+1/t;;4*23-;;;;;;/m..0000....../s1.
What are the key properties of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?
4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide has a molecular weight of 3344.97 g/mol, XLogP of 23.12, 32 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide;N-[N-(7-fluoro-2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;1-hydroxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridin-1-ium-3-carboxamide;methane;5-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]pyridine-2-carboxylic acid;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide;N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide is sourced from PubChem (CID 158004960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).