Structural Complex
Chemical ID: A1BWB
IUPAC Name: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(propan-2-yl)oxy]-L-prolinamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCC[C@H]1CCNC(=O)[C@@H]1CCCN1
InChI: InChI=1S/C11H19N3O2/c15-10-8(3-6-13-10)4-7-14-11(16)9-2-1-5-12-9/h8-9,12H,1-7H2,(H,13,15)(H,14,16)/t8-,9-/m0/s1
InChI Key: IQVWQYKBXUAXFW-IUCAKERBSA-N
Physiochemical Descriptor:
Formula: C26 H45 N5 O6
Molecular weight: 523.665
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(propan-2-yl)oxy]-L-prolinamide
OpenEye OEToolkits 3.1.0.0 ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-propan-2-yloxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(C(NC(=O)OC(C)(C)C)C(C)(C)C)N1CC(OC(C)C)CC1C(=O)NC(C=N)CC1CCNC1=O
InChI InChI 1.06 InChI=1S/C26H45N5O6/c1-15(2)36-18-12-19(22(33)29-17(13-27)11-16-9-10-28-21(16)32)31(14-18)23(34)20(25(3,4)5)30-24(35)37-26(6,7)8/h13,15-20,27H,9-12,14H2,1-8H3,(H,28,32)(H,29,33)(H,30,35)/t16-,17-,18+,19-,20+/m0/s1
InChIKey InChI 1.06 VNXUJGZIYNHDKE-UHZRXMQZSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)O[C@@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
SMILES CACTVS 3.385 CC(C)O[CH]1C[CH](N(C1)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)OC1CC(N(C1)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC2CCNC2=O)C=N
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