4D5
Summary
| Name: | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate |
| Formula: | C28 H27 Cl2 N9 O5 |
| Formal charge: | 0 |
| Formula weight: | 640.477 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-(morpholin-4-yl)-3-oxopropyl]-1H-imidazol-5-yl}phenyl)carbamate |
| OpenEye OEToolkits | 1.9.2 | methyl N-[4-[4-chloranyl-2-[(1S)-1-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-morpholin-4-yl-3-oxidanylidene-propyl]-1H-imidazol-5-yl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)c2c(nc(n2)C(NC(=O)[C@H]=[C@H]c3cc(ccc3n4cnnn4)Cl)CC(=O)N5CCOCC5)Cl)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H27Cl2N9O5/c1-43-28(42)32-20-6-2-17(3-7-20)25-26(30)35-27(34-25)21(15-24(41)38-10-12-44-13-11-38)33-23(40)9-4-18-14-19(29)5-8-22(18)39-16-31-36-37-39/h2-9,14,16,21H,10-13,15H2,1H3,(H,32,42)(H,33,40)(H,34,35)/b9-4+/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | JXLVPHOTGHZUCE-ZSIUJALASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](CC(=O)N3CCOCC3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(CC(=O)N3CCOCC3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl |
