2RZ
Summary
| Name: | N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide |
| Formula: | C29 H34 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 534.603 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | (2R)-2-[[N-[2-(3,4-dimethoxyphenyl)ethanoyl]carbamimidoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1)Cc2ccccc2)Cc3ccc(OC)c(OC)c3 |
| InChI | InChI | 1.03 | InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | IZIUZEPBXLRZLW-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC |
| SMILES | CACTVS | 3.385 | COc1ccc(CNC(=O)[CH](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc(c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3ccc(c(c3)OC)OC |
