IN3
Summary
| Name: | 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE |
| Formula: | C29 H33 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 547.602 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | phenylmethyl N-[(2S)-4-methyl-1-oxo-1-[2-[[(3-phenylmethoxyphenyl)carbonylamino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2 |
| SMILES | CACTVS | 3.341 | CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c2cccc(OCc3ccccc3)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)C[C@@H](C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)CC(C(=O)NNC(=O)NNC(=O)c1cccc(c1)OCc2ccccc2)NC(=O)OCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | CEXWCIXCWCFUSI-VWLOTQADSA-N |
