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

C41H33N7O6S2 — CID 173265349

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173265349) has the molecular formula C41H33N7O6S2 and a molecular weight of 783.89 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173265349
• Molecular Formula: C41H33N7O6S2
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.19
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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)c4ccccn4)CS[C@H]23)cs1
• InChI: InChI=1S/C41H33N7O6S2/c42-40-45-30(23-56-40)32(47-54-41(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26)36(50)46-33-37(51)48-34(39(52)53)28(22-55-38(33)48)31(27-19-21-44-35(27)49)29-18-10-11-20-43-29/h1-18,20,23,33,38H,19,21-22H2,(H2,42,45)(H,44,49)(H,46,50)(H,52,53)/t33-,38-/m1/s1
• InChIKey: HSUJSHYVUFXBGJ-VRLMBGIESA-N
• XLogP: 4.55
• TPSA: 189.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173265349) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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)c4ccccn4)CS[C@H]23)cs1.

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

The InChIKey is HSUJSHYVUFXBGJ-VRLMBGIESA-N. The full InChI is InChI=1S/C41H33N7O6S2/c42-40-45-30(23-56-40)32(47-54-41(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26)36(50)46-33-37(51)48-34(39(52)53)28(22-55-38(33)48)31(27-19-21-44-35(27)49)29-18-10-11-20-43-29/h1-18,20,23,33,38H,19,21-22H2,(H2,42,45)(H,44,49)(H,46,50)(H,52,53)/t33-,38-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 783.89 g/mol, XLogP of 4.55, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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]-8-oxo-3-[(2-oxopyrrolidin-3-ylidene)-pyridin-2-ylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173265349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).