Structural Complex
Chemical ID: G55
IUPAC Name: (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CCNS(=O)(=O)c1ccccc1)Cc1ccccc1)O[C@@H]1CCOCOC1
InChI: InChI=1S/C22H28N2O6S/c25-22(30-20-12-14-28-17-29-16-20)24-19(15-18-7-3-1-4-8-18)11-13-23-31(26,27)21-9-5-2-6-10-21/h1-10,19-20,23H,11-17H2,(H,24,25)/t19-,20-/m1/s1
InChI Key: HDQREANJPJNYHW-WOJBJXKFSA-N
Physiochemical Descriptor:
Formula: C27 H38 N2 O8 S
Molecular weight: 550.664
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 16
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 10.04 (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate
OpenEye OEToolkits 1.5.0 [(5R)-1,3-dioxepan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc3ccccc3
SMILES_CANONICAL CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3
SMILES CACTVS 3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC
SMILES OpenEye OEToolkits 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC
InChI InChI 1.03 InChI=1S/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1
InChIKey InChI 1.03 LEJNWIFUYPPOMU-DMTNHVFBSA-N
Chemical Database Mapping
Database Reference ID
PubChem 24916750
ZINC ZINC000042875645
SureChEMBL SCHEMBL15161535
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