9AO
Summary
| Name: | N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide |
| Formula: | C33 H41 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 615.723 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-(2,2-diphenylethanoylamino)-~{N}-[(4-hydroxyphenyl)methyl]-5-[[(~{E})-~{N}'-[2-(propanoylamino)ethylcarbamoyl]carbamimidoyl]amino]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NCCNC(/N=C(\N)NCCCC(C(=O)NCc1ccc(O)cc1)NC(=O)C(c2ccccc2)c3ccccc3)=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C33H41N7O5/c1-2-28(42)35-20-21-37-33(45)40-32(34)36-19-9-14-27(30(43)38-22-23-15-17-26(41)18-16-23)39-31(44)29(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-8,10-13,15-18,27,29,41H,2,9,14,19-22H2,1H3,(H,35,42)(H,38,43)(H,39,44)(H4,34,36,37,40,45)/t27-/m1/s1 |
| InChIKey | InChI | 1.03 | VQHNWOOVOKYJNL-HHHXNRCGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)NCCNC(=O)N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3 |
| SMILES | CACTVS | 3.385 | CCC(=O)NCCNC(=O)N=C(N)NCCC[CH](NC(=O)C(c1ccccc1)c2ccccc2)C(=O)NCc3ccc(O)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCNC(=O)/N=C(\N)/NCCC[C@H](C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NCCNC(=O)N=C(N)NCCCC(C(=O)NCc1ccc(cc1)O)NC(=O)C(c2ccccc2)c3ccccc3 |
