ISDA: 6Y4M

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O9H

IUPAC Name: [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(CCOCc2ccccc2)SCN1

InChI: InChI=1S/C12H15NOS/c1-2-4-11(5-3-1)9-14-7-6-12-8-13-10-15-12/h1-5,8,13H,6-7,9-10H2

InChI Key: LMALGHONFWFRTL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H33 N2 O4 S

Molecular weight: 421.573

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 16

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H32N2O4S/c1-15(2)18(23-4)12-20(28-16(3)26)22-24-19(13-25)21(29-22)10-11-27-14-17-8-6-5-7-9-17/h5-9,13,15,18,20,22-24H,10-12,14H2,1-4H3/p+1/t18-,20-,22+/m1/s1
InChIKey	InChI	1.03	PGOBLOKJRKQHRJ-UZKOGDIHSA-O
SMILES_CANONICAL	CACTVS	3.385	C[NH2+][C@H](C[C@@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
SMILES	CACTVS	3.385	C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](C[C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(CC(C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C