9I6
Summary
| Name: | (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide |
| Formula: | C32 H33 Br Cl N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 666.993 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-azanyl-~{N}-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-~{N}-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1 |
| InChIKey | InChI | 1.03 | BLRJMFLSHHBCFQ-XBBWARJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O |
