413
Summary
| Name: | (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID |
| Formula: | C31 H30 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 538.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-({(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)ethanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2R)-2-[(4-carbamimidoylphenyl)amino]-2-(3-methoxy-4-phenylmethoxy-phenyl)ethanoyl]amino]-2-phenyl-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(c1ccccc1)NC(=O)C(c3cc(OC)c(OCc2ccccc2)cc3)Nc4ccc(C(=[N@H])N)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc(ccc1OCc2ccccc2)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)N[C@H](C(O)=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | COc1cc(ccc1OCc2ccccc2)[CH](Nc3ccc(cc3)C(N)=N)C(=O)N[CH](C(O)=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cc(ccc1OCc2ccccc2)[C@H](C(=O)N[C@@H](c3ccccc3)C(=O)O)Nc4ccc(cc4)C(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cc(ccc1OCc2ccccc2)C(C(=O)NC(c3ccccc3)C(=O)O)Nc4ccc(cc4)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | WGEGXJPYFSZDMU-IZLXSDGUSA-N |
