A1ARS
N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
| Created: | 2024-05-14 |
| Last modified: | 2025-05-14 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 92 |
| Chiral Atom Count | 5 |
| Bond Count | 94 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
| Systematic Name (OpenEye OEToolkits) | (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate |
| Formula | C32 H49 N5 O6 |
| Molecular Weight | 599.761 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C=N |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)C=N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)OCc3ccccc3)OC(C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3 |
| InChI | InChI | 1.06 | InChI=1S/C32H49N5O6/c1-21(43-32(2,3)4)27(37-31(41)42-20-23-13-9-6-10-14-23)30(40)36-26(17-22-11-7-5-8-12-22)29(39)35-25(19-33)18-24-15-16-34-28(24)38/h6,9-10,13-14,19,21-22,24-27,33H,5,7-8,11-12,15-18,20H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b33-19+/t21-,24+,25-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.06 | YRSQXCWPRPMVOP-MOTKJPRDSA-N |
