(6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C43H39N4O13S+ — CID 172929932

About (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172929932) has the molecular formula C43H39N4O13S+ and a molecular weight of 851.87 g/mol. Its IUPAC name is (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172929932
• Molecular Formula: C43H39N4O13S+
• Molecular Weight: 851.87 g/mol
• Exact Mass: 851.22
• IUPAC Name: (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Oc1cc2c(cc1OC(C)=O)C[N+](C)(C1=C(C(=O)O)N3C(=O)C[C@H]3SC1NC(=O)/C=N\OC(C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1)C2
• InChI: InChI=1S/C43H38N4O13S/c1-23(48)57-32-17-28-21-47(3,22-29(28)18-33(32)58-24(2)49)38-37(42(54)55)46-35(53)19-36(46)61-41(38)45-34(52)20-44-60-40(27-14-15-30(50)31(51)16-27)43(56)59-39(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-18,20,36,39-41H,19,21-22H2,1-3H3,(H3-,44,45,50,51,52,54,55)/p+1/t36-,40?,41?/m1/s1
• InChIKey: BPSZJXXDICMIJH-QPOICYJKSA-O
• XLogP: 4.53
• TPSA: 227.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.87
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172929932) is (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Oc1cc2c(cc1OC(C)=O)C[N+](C)(C1=C(C(=O)O)N3C(=O)C[C@H]3SC1NC(=O)/C=N\OC(C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(O)c(O)c1)C2.

What is the InChIKey of (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BPSZJXXDICMIJH-QPOICYJKSA-O. The full InChI is InChI=1S/C43H38N4O13S/c1-23(48)57-32-17-28-21-47(3,22-29(28)18-33(32)58-24(2)49)38-37(42(54)55)46-35(53)19-36(46)61-41(38)45-34(52)20-44-60-40(27-14-15-30(50)31(51)16-27)43(56)59-39(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-18,20,36,39-41H,19,21-22H2,1-3H3,(H3-,44,45,50,51,52,54,55)/p+1/t36-,40?,41?/m1/s1.

What are the key properties of (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 851.87 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[[(2Z)-2-[2-benzhydryloxy-1-(3,4-dihydroxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-(5,6-diacetyloxy-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172929932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).