DW4
Summary
| Name: | benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
| Formula: | C29 H41 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 583.679 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OCc1ccccc1)(=O)NC2C(=O)NC(C(NC(CCC(NCCn3cc(C2)nn3)=O)CO)=O)CC4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C29H41N7O6/c37-18-22-11-12-26(38)30-13-14-36-17-23(34-35-36)16-25(33-29(41)42-19-21-9-5-2-6-10-21)28(40)32-24(27(39)31-22)15-20-7-3-1-4-8-20/h2,5-6,9-10,17,20,22,24-25,37H,1,3-4,7-8,11-16,18-19H2,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | QPOBCHAUHXOWOC-HVCNVCAESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1CCC(=O)NCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2 |
| SMILES | CACTVS | 3.385 | OC[CH]1CCC(=O)NCCn2cc(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)CCNC(=O)CC[C@H](NC(=O)[C@@H](NC2=O)CC4CCCCC4)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)COC(=O)NC2Cc3cn(nn3)CCNC(=O)CCC(NC(=O)C(NC2=O)CC4CCCCC4)CO |
