I65
Summary
| Name: | benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
| Formula: | C31 H49 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 603.75 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(2S,3R)-1-({(2S)-1-[2-(3-amino-3-oxopropyl)-2-propanoylhydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
| OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[2-(3-azanyl-3-oxidanylidene-propyl)-2-propanoyl-hydrazinyl]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C31H49N5O7/c1-6-26(38)36(18-17-25(32)37)35-28(39)24(19-22-13-9-7-10-14-22)33-29(40)27(21(2)43-31(3,4)5)34-30(41)42-20-23-15-11-8-12-16-23/h8,11-12,15-16,21-22,24,27H,6-7,9-10,13-14,17-20H2,1-5H3,(H2,32,37)(H,33,40)(H,34,41)(H,35,39)/t21-,24+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | OLDUWPOLRQOLGJ-QURRFSBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N(CCC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)N(CCC(N)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N(CCC(=O)N)NC(=O)C(CC1CCCCC1)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2 |
