(2S,5R,6R)-6-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-bis(phenylmethyl)ethane-1,2-diamine

Systemtic Name: (2S,5R,6R)-6-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-bis(phenylmethyl)ethane-1,2-diamine Openeye Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine CAS Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-bis(phenylmethyl)ethane-1,2-diamine IUPAC Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; N,N'-dibenzylethane-1,2-diamine Traditional Name: (2S,5R,6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; benzyl-[2-(benzylamino)ethyl]amine Formula: C48H58N8O10S2 MolecularWeight: 971.15172

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

Isomeric SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C.C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2

InChI

InChI=1S/2C16H19N3O5S.C16H20N2/c2*1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);1-10,17-18H,11-14H2/t2*9?,10-,11+,14-;/m11./s1