5NH
Summary
| Name: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE |
| Formula: | C39 H58 N6 O8 |
| Formal charge: | 0 |
| Formula weight: | 738.913 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | tert-butyl {(1S)-1-cyclohexyl-2-[(1R,3S,4S)-3-{[(1S)-1-{[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino](oxo)acetyl}pentyl]carbamoyl}-2-azabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | tert-butyl N-[(1S)-1-cyclohexyl-2-[(1S,4R,6S)-6-[[(3S)-1-[[2-[[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-1,2-dioxo-heptan-3-yl]carbamoyl]-5-azabicyclo[2.2.1]heptan-5-yl]-2-oxo-ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N2C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CCCC)C3CC2CC3)C(NC(=O)OC(C)(C)C)C4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c4ccccc4 |
| SMILES | CACTVS | 3.341 | CCCC[CH](NC(=O)[CH]1[CH]2CC[CH](C2)N1C(=O)[CH](NC(=O)OC(C)(C)C)C3CCCCC3)C(=O)C(=O)NCC(=O)N[CH](C(=O)N(C)C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)N(C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)NC(=O)C2C3CCC(C3)N2C(=O)C(C4CCCCC4)NC(=O)OC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C39H58N6O8/c1-7-8-19-28(33(47)35(49)40-23-29(46)42-30(36(50)44(5)6)24-15-11-9-12-16-24)41-34(48)32-26-20-21-27(22-26)45(32)37(51)31(25-17-13-10-14-18-25)43-38(52)53-39(2,3)4/h9,11-12,15-16,25-28,30-32H,7-8,10,13-14,17-23H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26-,27+,28-,30-,31-,32-/m0/s1 |
| InChIKey | InChI | 1.03 | YGRWTFVDMXHDOB-KTARVVEZSA-N |
