(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C42H34N6O8S2 — CID 173329230

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173329230) has the molecular formula C42H34N6O8S2 and a molecular weight of 814.90 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173329230
• Molecular Formula: C42H34N6O8S2
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.19
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)c4ccc(O)c(O)c4)CS[C@H]23)cs1
• InChI: InChI=1S/C42H34N6O8S2/c43-41-45-29(22-58-41)33(47-56-42(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)37(52)46-34-38(53)48-35(40(54)55)28(21-57-39(34)48)32(27-18-19-44-36(27)51)23-16-17-30(49)31(50)20-23/h1-17,20,22,34,39,49-50H,18-19,21H2,(H2,43,45)(H,44,51)(H,46,52)(H,54,55)/t34-,39-/m1/s1
• InChIKey: OIPIQSBACNLNMV-FXBDCZLJSA-N
• XLogP: 4.56
• TPSA: 216.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.90
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173329230) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(=C4CCNC4=O)c4ccc(O)c(O)c4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OIPIQSBACNLNMV-FXBDCZLJSA-N. The full InChI is InChI=1S/C42H34N6O8S2/c43-41-45-29(22-58-41)33(47-56-42(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26)37(52)46-34-38(53)48-35(40(54)55)28(21-57-39(34)48)32(27-18-19-44-36(27)51)23-16-17-30(49)31(50)20-23/h1-17,20,22,34,39,49-50H,18-19,21H2,(H2,43,45)(H,44,51)(H,46,52)(H,54,55)/t34-,39-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 814.90 g/mol, XLogP of 4.56, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(3,4-dihydroxyphenyl)-(2-oxopyrrolidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173329230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).