9HA
Summary
| Name: | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
| Formula: | C30 H47 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 589.723 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-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-ethanoyl-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 | CC(=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/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | SHNDMVPNEQWUDZ-PSUQPPDWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(CCC(N)=O)C(C)=O |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)NN(CCC(N)=O)C(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NN(CCC(=O)N)C(=O)C)NC(=O)OCc2ccccc2)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NN(CCC(=O)N)C(=O)C)NC(=O)OCc2ccccc2)OC(C)(C)C |
