4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid

C139H179F2N19O38P6 — CID 160579927

About 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid

4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid (PubChem CID 160579927) has the molecular formula C139H179F2N19O38P6 and a molecular weight of 2947.90 g/mol. Its IUPAC name is 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid
• PubChem CID: 160579927
• Molecular Formula: C139H179F2N19O38P6
• Molecular Weight: 2947.90 g/mol
• Exact Mass: 2946.11
• IUPAC Name: 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid
• SMILES: CC1(C)C(C(=O)N2CCC(OP(=O)(O)O)C2)=Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N=C1N.CC1(C)c2ccccc2N=C(N)CN1C(=O)NCCCCP(=O)(O)O.CCOC(=O)C1=Cc2ccc(OCCOCCOCCP(=O)(O)O)cc2N=C(N)C1.Cc1cc(OCCOCCOCCOCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1.Cc1ccc2c(c1)N=C(N)CC(C(=O)NCCOCCCP(=O)(O)O)=C2.NC1=Nc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C=C(C(=O)OCCCC(F)(F)P(=O)(O)O)C1
• InChI: InChI=1S/C32H40N3O9P.C29H35N4O6P.C26H28F2N3O6P.C19H27N2O8P.C17H24N3O5P.C16H25N4O4P/c1-22-18-26(44-15-14-42-11-10-41-12-13-43-16-17-45(38,39)40)7-6-25(22)5-2-24-19-28-27-8-3-23(4-9-30(36)37)20-29(27)35-32(33)31(28)34-21-24;1-29(2)24(27(35)33-15-12-23(18-33)39-40(36,37)38)16-22-11-10-21(17-25(22)31-28(29)30)19-6-8-20(9-7-19)26(34)32-13-4-3-5-14-32;27-26(28,38(34,35)36)10-3-13-37-25(33)21-14-20-9-8-19(15-22(20)30-23(29)16-21)17-4-6-18(7-5-17)24(32)31-11-1-2-12-31;1-2-28-19(22)15-11-14-3-4-16(13-17(14)21-18(20)12-15)29-8-7-26-5-6-27-9-10-30(23,24)25;1-12-3-4-13-10-14(11-16(18)20-15(13)9-12)17(21)19-5-7-25-6-2-8-26(22,23)24;1-16(2)12-7-3-4-8-13(12)19-14(17)11-20(16)15(21)18-9-5-6-10-25(22,23)24/h3,6-8,18-21H,2,4-5,9-17H2,1H3,(H2,33,35)(H,36,37)(H2,38,39,40);6-11,16-17,23H,3-5,12-15,18H2,1-2H3,(H2,30,31)(H2,36,37,38);4-9,14-15H,1-3,10-13,16H2,(H2,29,30)(H2,34,35,36);3-4,11,13H,2,5-10,12H2,1H3,(H2,20,21)(H2,23,24,25);3-4,9-10H,2,5-8,11H2,1H3,(H2,18,20)(H,19,21)(H2,22,23,24);3-4,7-8H,5-6,9-11H2,1-2H3,(H2,17,19)(H,18,21)(H2,22,23,24)
• InChIKey: RBQLNUDHDJETDA-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 884.22 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 57
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2947.90
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid?

The IUPAC name of 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid (CID 160579927) is 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid.

What is the SMILES notation for 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid?

The canonical SMILES for 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid is CC1(C)C(C(=O)N2CCC(OP(=O)(O)O)C2)=Cc2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)cc2N=C1N.CC1(C)c2ccccc2N=C(N)CN1C(=O)NCCCCP(=O)(O)O.CCOC(=O)C1=Cc2ccc(OCCOCCOCCP(=O)(O)O)cc2N=C(N)C1.Cc1cc(OCCOCCOCCOCCP(=O)(O)O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)O)ccc3c2c1.Cc1ccc2c(c1)N=C(N)CC(C(=O)NCCOCCCP(=O)(O)O)=C2.NC1=Nc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C=C(C(=O)OCCCC(F)(F)P(=O)(O)O)C1.

What is the InChIKey of 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid?

The InChIKey is RBQLNUDHDJETDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N3O9P.C29H35N4O6P.C26H28F2N3O6P.C19H27N2O8P.C17H24N3O5P.C16H25N4O4P/c1-22-18-26(44-15-14-42-11-10-41-12-13-43-16-17-45(38,39)40)7-6-25(22)5-2-24-19-28-27-8-3-23(4-9-30(36)37)20-29(27)35-32(33)31(28)34-21-24;1-29(2)24(27(35)33-15-12-23(18-33)39-40(36,37)38)16-22-11-10-21(17-25(22)31-28(29)30)19-6-8-20(9-7-19)26(34)32-13-4-3-5-14-32;27-26(28,38(34,35)36)10-3-13-37-25(33)21-14-20-9-8-19(15-22(20)30-23(29)16-21)17-4-6-18(7-5-17)24(32)31-11-1-2-12-31;1-2-28-19(22)15-11-14-3-4-16(13-17(14)21-18(20)12-15)29-8-7-26-5-6-27-9-10-30(23,24)25;1-12-3-4-13-10-14(11-16(18)20-15(13)9-12)17(21)19-5-7-25-6-2-8-26(22,23)24;1-16(2)12-7-3-4-8-13(12)19-14(17)11-20(16)15(21)18-9-5-6-10-25(22,23)24/h3,6-8,18-21H,2,4-5,9-17H2,1H3,(H2,33,35)(H,36,37)(H2,38,39,40);6-11,16-17,23H,3-5,12-15,18H2,1-2H3,(H2,30,31)(H2,36,37,38);4-9,14-15H,1-3,10-13,16H2,(H2,29,30)(H2,34,35,36);3-4,11,13H,2,5-10,12H2,1H3,(H2,20,21)(H2,23,24,25);3-4,9-10H,2,5-8,11H2,1H3,(H2,18,20)(H,19,21)(H2,22,23,24);3-4,7-8H,5-6,9-11H2,1-2H3,(H2,17,19)(H,18,21)(H2,22,23,24).

What are the key properties of 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid?

4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid has a molecular weight of 2947.90 g/mol, XLogP of 17.62, 57 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-5,5-dimethyl-3H-1,4-benzodiazepine-4-carbonyl)amino]butylphosphonic acid;[1-[2-amino-3,3-dimethyl-8-[4-(piperidine-1-carbonyl)phenyl]-1-benzazepine-4-carbonyl]pyrrolidin-3-yl] dihydrogen phosphate;2-[2-[2-[(2-amino-4-ethoxycarbonyl-3H-1-benzazepin-8-yl)oxy]ethoxy]ethoxy]ethylphosphonic acid;3-[2-[(2-amino-8-methyl-3H-1-benzazepine-4-carbonyl)amino]ethoxy]propylphosphonic acid;3-[5-amino-2-[2-[2-methyl-4-[2-[2-[2-(2-phosphonoethoxy)ethoxy]ethoxy]ethoxy]phenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic acid;[4-[2-amino-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carbonyl]oxy-1,1-difluorobutyl]phosphonic acid is sourced from PubChem (CID 160579927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).