DW7
Summary
| Name: | benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate |
| Formula: | C30 H43 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 597.706 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OCc1ccccc1)(=O)NC2Cc4cn(CCCNC(CCC(NC(C(NC2=O)CC3CCCCC3)=O)CO)=O)nn4 |
| InChI | InChI | 1.03 | InChI=1S/C30H43N7O6/c38-19-23-12-13-27(39)31-14-7-15-37-18-24(35-36-37)17-26(34-30(42)43-20-22-10-5-2-6-11-22)29(41)33-25(28(40)32-23)16-21-8-3-1-4-9-21/h2,5-6,10-11,18,21,23,25-26,38H,1,3-4,7-9,12-17,19-20H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | DATPOADEZAYIPB-RNXOBYDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1CCC(=O)NCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2 |
| SMILES | CACTVS | 3.385 | OC[CH]1CCC(=O)NCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)COC(=O)N[C@H]2Cc3cn(nn3)CCCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO |
