Structural Complex
Chemical ID: I8H
IUPAC Name: (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@@H]2C[C@@H]21
InChI: InChI=1S/C12H19N3O2/c16-11-7(1-3-13-11)2-4-14-12(17)10-9-5-8(9)6-15-10/h7-10,15H,1-6H2,(H,13,16)(H,14,17)/t7-,8-,9-,10-/m0/s1
InChI Key: QUYIMWDQBVFRNH-XKNYDFJKSA-N
Physiochemical Descriptor:
Formula: C28 H48 N6 O6
Molecular weight: 564.717
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 6
Rotatable Bonds: 12
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
InChIKey InChI 1.06 VFDRLCYAHUFIDR-ZYRLFZHTSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
SMILES CACTVS 3.385 CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)C
Chemical Database Mapping
Database Reference ID
PubChem 163321803
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