K2X
Summary
Name: | (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
Formula: | C24 H34 Cl N3 O5 S |
Formal charge: | 0 |
Formula weight: | 512.062 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
OpenEye OEToolkits | 2.0.7 | (3-chlorophenyl)methyl ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{S},2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-1-sulfanyl-propan-2-yl]amino]propan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S |
InChI | InChI | 1.06 | InChI=1S/C24H34ClN3O5S/c25-18-8-4-7-16(11-18)14-33-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)34)13-17-9-10-26-21(17)29/h4,7-8,11,15,17,19-20,23,31,34H,1-3,5-6,9-10,12-14H2,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-,23-/m0/s1 |
InChIKey | InChI | 1.06 | JHCCETMXTYSPGK-UDSSINMLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](S)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3 |
SMILES | CACTVS | 3.385 | O[CH](S)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)COC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)S |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)C(O)S |