A1BNT
Summary
| Name: | N-({4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| Formula: | C39 H49 N9 O5 S |
| Formal charge: | 0 |
| Formula weight: | 755.929 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-({4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},4~{R})-1-[(2~{S})-2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)CN1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C39H49N9O5S/c1-23(25-10-12-26(13-11-25)34-24(2)41-22-54-34)42-37(52)31-18-27(49)20-48(31)38(53)35(39(3,4)5)43-33(51)21-46-14-16-47(17-15-46)30-19-29(44-45-36(30)40)28-8-6-7-9-32(28)50/h6-13,19,22-23,27,31,35,49-50H,14-18,20-21H2,1-5H3,(H2,40,45)(H,42,52)(H,43,51)/t23-,27+,31-,35+/m0/s1 |
| InChIKey | InChI | 1.06 | HDCCMCFIGHIDJR-TUDDPRDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN2CCN(CC2)c3cc(nnc3N)c4ccccc4O)C(C)(C)C)c5ccc(cc5)c6scnc6C |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)CN2CCN(CC2)c3cc(nnc3N)c4ccccc4O)C(C)(C)C)c5ccc(cc5)c6scnc6C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)O |
