Structural Complex
Chemical ID: A1JSW
IUPAC Name: (phenylmethyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[4-(1-methoxyethenyl)-1,3-thiazol-2-yl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)OCc1ccccc1)N[C@H](Cc1nccs1)C[C@@H]1CCNC1=O
InChI: InChI=1S/C20H24N4O4S/c25-17(12-23-20(27)28-13-14-4-2-1-3-5-14)24-16(11-18-21-8-9-29-18)10-15-6-7-22-19(15)26/h1-5,8-9,15-16H,6-7,10-13H2,(H,22,26)(H,23,27)(H,24,25)/t15-,16-/m0/s1
InChI Key: XHVIMNSAYPUAIT-HOTGVXAUSA-N
Physiochemical Descriptor:
Formula: C27 H36 N4 O6 S
Molecular weight: 544.663
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[4-(1-methoxyethenyl)-1,3-thiazol-2-yl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H36N4O6S/c1-16(2)12-21(31-27(35)37-14-18-8-6-5-7-9-18)25(34)29-20(13-19-10-11-28-24(19)33)23(32)26-30-22(15-38-26)17(3)36-4/h5-9,15-16,19-21,23,32H,3,10-14H2,1-2,4H3,(H,28,33)(H,29,34)(H,31,35)/t19-,20-,21-,23-/m0/s1
InChIKey InChI 1.06 LWGFATQVPSGUTC-FKEBYFGASA-N
SMILES_CANONICAL CACTVS 3.385 COC(=C)c1csc(n1)[C@@H](O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
SMILES CACTVS 3.385 COC(=C)c1csc(n1)[CH](O)[CH](C[CH]2CCNC2=O)NC(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](c2nc(cs2)C(=C)OC)O)NC(=O)OCc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(c2nc(cs2)C(=C)OC)O)NC(=O)OCc3ccccc3
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