9IC
Summary
| Name: | (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide |
| Formula: | C29 H29 Br Cl N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 626.929 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-azanyl-~{N}-[(1~{R})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H29BrClN5O4/c1-17(37)27(32)28(39)35-25(20-9-5-8-19(12-20)18-6-3-2-4-7-18)15-33-26(38)10-11-36-16-34-24-14-22(30)23(31)13-21(24)29(36)40/h2-9,12-14,16-17,25,27,37H,10-11,15,32H2,1H3,(H,33,38)(H,35,39)/t17-,25+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | KDWXWAGYKOCBHR-ISCRSJHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)N)O |
