N7N
Summary
| Name: | (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid |
| Formula: | C25 H30 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 482.529 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | AVBDMGZDLMBHDP-ZULIPRJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](CC(O)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12 |
| SMILES | CACTVS | 3.385 | OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)ccnc2C(=O)N[C@H]3CCCC[C@H]4CC[C@H](N4C3=O)C(=O)N[C@@H](CC(=O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)ccnc2C(=O)NC3CCCCC4CCC(N4C3=O)C(=O)NC(CC(=O)O)CO |
