Structural Complex
Chemical ID: 3OE
IUPAC Name: 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
Formal Charge: 0
Type: PEPTIDE-LIKE
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)c1ccc(OCc2ccccc2)cc1)N[C@@H](CCc1ccccc1)C(=O)NCc1cccs1
InChI: InChI=1S/C31H31N3O4S/c35-29(21-33-30(36)25-14-16-26(17-15-25)38-22-24-10-5-2-6-11-24)34-28(18-13-23-8-3-1-4-9-23)31(37)32-20-27-12-7-19-39-27/h1-12,14-17,19,28H,13,18,20-22H2,(H,32,37)(H,33,36)(H,34,35)/t28-/m0/s1
InChI Key: SJTJZWCQVVJLJK-NDEPHWFRSA-N
Physiochemical Descriptor:
Formula: C34 H37 N3 O5 S
Molecular weight: 599.740
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 43
Systematic name
Program Version Descriptor
ACDLabs 12.01 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-{[(2S)-1-{[(3-methylthiophen-2-yl)methyl]amino}-1-oxo-4-phenylbutan-2-yl]amino}-1-oxobutan-2-yl]benzamide
OpenEye OEToolkits 1.7.2 N-[(2S,3R)-1-[[(2S)-1-[(3-methylthiophen-2-yl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-phenylmethoxy-benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(c2ccc(OCc1ccccc1)cc2)NC(C(=O)NC(C(=O)NCc3sccc3C)CCc4ccccc4)C(O)C
InChI InChI 1.03 InChI=1S/C34H37N3O5S/c1-23-19-20-43-30(23)21-35-33(40)29(18-13-25-9-5-3-6-10-25)36-34(41)31(24(2)38)37-32(39)27-14-16-28(17-15-27)42-22-26-11-7-4-8-12-26/h3-12,14-17,19-20,24,29,31,38H,13,18,21-22H2,1-2H3,(H,35,40)(H,36,41)(H,37,39)/t24-,29+,31+/m1/s1
InChIKey InChI 1.03 ARBUDFCHDYTBDG-AVKNQKEWSA-N
SMILES_CANONICAL CACTVS 3.370 C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4sccc4C
SMILES CACTVS 3.370 C[CH](O)[CH](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[CH](CCc3ccccc3)C(=O)NCc4sccc4C
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 Cc1ccsc1CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
SMILES OpenEye OEToolkits 1.7.2 Cc1ccsc1CNC(=O)C(CCc2ccccc2)NC(=O)C(C(C)O)NC(=O)c3ccc(cc3)OCc4ccccc4
Chemical Database Mapping
Database Reference ID
PubChem 52943040
ZINC ZINC000064512335
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