2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
C148H147ClF3N29O20 — CID 158610812
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4ccccc43)C(C)C)no2)c1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1
InChIInChI=1S/C32H31ClN6O4.C32H32N6O4.C31H31N7O4.C28H31N5O4.C25H22F3N5O4/c1-18(2)27(29(41)31-38-37-26(43-31)15-20-9-7-8-19(3)14-20)35-25(40)17-39-24-13-12-22(33)16-23(24)28(36-30(34)32(39)42)21-10-5-4-6-11-21;1-19(2)27(29(40)31-35-26(42-37-31)17-21-11-9-10-20(3)16-21)34-25(39)18-38-24-15-8-7-14-23(24)28(36-30(33)32(38)41)22-12-5-4-6-13-22;1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-15(2)23(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-14,16,18,27,30H,15,17,34H2,1-3H3,(H,35,40);4-16,19,27,30H,17-18,33H2,1-3H3,(H,34,39);4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;;;20?,21-,23?;22-/m...00/s1
InChIKeyHWUVJNYWVRTLAZ-LEOPRKLSSA-N
MW2744.43 g/mol
LogP16.37
Rot. Bonds42
About 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide (PubChem CID 158610812) has the molecular formula C148H147ClF3N29O20 and a molecular weight of 2744.43 g/mol. Its IUPAC name is 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide.
Molecular Properties
| Compound Name | 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide |
|---|---|
| PubChem CID | 158610812 |
| Molecular Formula | C148H147ClF3N29O20 |
| Molecular Weight | 2744.43 g/mol |
| Exact Mass | 2742.10 |
| IUPAC Name | 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide |
| SMILES | CC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4ccccc43)C(C)C)no2)c1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1 |
| InChI | InChI=1S/C32H31ClN6O4.C32H32N6O4.C31H31N7O4.C28H31N5O4.C25H22F3N5O4/c1-18(2)27(29(41)31-38-37-26(43-31)15-20-9-7-8-19(3)14-20)35-25(40)17-39-24-13-12-22(33)16-23(24)28(36-30(34)32(39)42)21-10-5-4-6-11-21;1-19(2)27(29(40)31-35-26(42-37-31)17-21-11-9-10-20(3)16-21)34-25(39)18-38-24-15-8-7-14-23(24)28(36-30(33)32(38)41)22-12-5-4-6-13-22;1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-15(2)23(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-14,16,18,27,30H,15,17,34H2,1-3H3,(H,35,40);4-16,19,27,30H,17-18,33H2,1-3H3,(H,34,39);4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;;;20?,21-,23?;22-/m...00/s1 |
| InChIKey | HWUVJNYWVRTLAZ-LEOPRKLSSA-N |
| XLogP | 16.37 |
| TPSA | 695.63 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 201 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2744.43 |
| LogP ≤ 5 | 16.37 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The IUPAC name of 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide (CID 158610812) is 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide.
What is the SMILES notation for 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The canonical SMILES for 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide is CC(C)[C@H](NC(=O)Cn1c(=O)cnc2ccccc21)C(=O)c1noc(Cc2cccc(C(F)(F)F)c2)n1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4ccccc43)C(C)C)no2)c1.Cc1cccc(Cc2nc(C(=O)C(NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)C(N)CC5)C(C)C)no2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccc4)c4cc(Cl)ccc43)C(C)C)o2)c1.Cc1cccc(Cc2nnc(C(=O)C(NC(=O)CN3C(=O)C(N)N=C(c4ccccn4)c4ccccc43)C(C)C)o2)c1.
What is the InChIKey of 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
The InChIKey is HWUVJNYWVRTLAZ-LEOPRKLSSA-N. The full InChI is InChI=1S/C32H31ClN6O4.C32H32N6O4.C31H31N7O4.C28H31N5O4.C25H22F3N5O4/c1-18(2)27(29(41)31-38-37-26(43-31)15-20-9-7-8-19(3)14-20)35-25(40)17-39-24-13-12-22(33)16-23(24)28(36-30(34)32(39)42)21-10-5-4-6-11-21;1-19(2)27(29(40)31-35-26(42-37-31)17-21-11-9-10-20(3)16-21)34-25(39)18-38-24-15-8-7-14-23(24)28(36-30(33)32(38)41)22-12-5-4-6-13-22;1-18(2)26(28(40)30-37-36-25(42-30)16-20-10-8-9-19(3)15-20)34-24(39)17-38-23-13-5-4-11-21(23)27(35-29(32)31(38)41)22-12-6-7-14-33-22;1-15(2)23(25(34)26-30-22(37-32-26)13-17-7-4-6-16(3)12-17)31-27(35)21-14-19-9-5-8-18-10-11-20(29)28(36)33(21)24(18)19;1-14(2)22(30-19(34)13-33-18-9-4-3-8-17(18)29-12-21(33)35)23(36)24-31-20(37-32-24)11-15-6-5-7-16(10-15)25(26,27)28/h4-14,16,18,27,30H,15,17,34H2,1-3H3,(H,35,40);4-16,19,27,30H,17-18,33H2,1-3H3,(H,34,39);4-15,18,26,29H,16-17,32H2,1-3H3,(H,34,39);4-9,12,15,20-21,23H,10-11,13-14,29H2,1-3H3,(H,31,35);3-10,12,14,22H,11,13H2,1-2H3,(H,30,34)/t;;;20?,21-,23?;22-/m...00/s1.
What are the key properties of 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide?
2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide has a molecular weight of 2744.43 g/mol, XLogP of 16.37, 42 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;(2S)-11-amino-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide;2-(3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1-oxobutan-2-yl]acetamide;2-(3-amino-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)-N-[3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide;N-[(2S)-3-methyl-1-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]butan-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide is sourced from PubChem (CID 158610812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158610812 — identifiers, structure, computed properties (public domain)
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