M6L
Summary
Name: | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate |
Formula: | C26 H36 N4 O5 |
Formal charge: | 0 |
Formula weight: | 484.588 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1 |
InChIKey | InChI | 1.06 | BZCGBQKQJMICGE-VABKMULXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCc2ccccn2 |
SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H]([C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(C(C(=O)NCc1ccccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2 |