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

C38H32N6O8S2 — CID 173264955

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173264955) has the molecular formula C38H32N6O8S2 and a molecular weight of 764.84 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173264955
• Molecular Formula: C38H32N6O8S2
• Molecular Weight: 764.84 g/mol
• Exact Mass: 764.17
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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(CC(=O)O)=C4CCNC4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C38H32N6O8S2/c39-37-41-27(20-54-37)29(43-52-38(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23)33(48)42-30-34(49)44-31(36(50)51)26(19-53-35(30)44)25(18-28(45)46)24-16-17-40-32(24)47/h1-15,20,30,35H,16-19H2,(H2,39,41)(H,40,47)(H,42,48)(H,45,46)(H,50,51)/t30-,35-/m1/s1
• InChIKey: AZNHMPNSMPNDEC-QTQRRKOQSA-N
• XLogP: 3.47
• TPSA: 213.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
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]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173264955) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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(CC(=O)O)=C4CCNC4=O)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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AZNHMPNSMPNDEC-QTQRRKOQSA-N. The full InChI is InChI=1S/C38H32N6O8S2/c39-37-41-27(20-54-37)29(43-52-38(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23)33(48)42-30-34(49)44-31(36(50)51)26(19-53-35(30)44)25(18-28(45)46)24-16-17-40-32(24)47/h1-15,20,30,35H,16-19H2,(H2,39,41)(H,40,47)(H,42,48)(H,45,46)(H,50,51)/t30-,35-/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-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-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 764.84 g/mol, XLogP of 3.47, 12 rotatable bonds, 5 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]-3-[2-carboxy-1-(2-oxopyrrolidin-3-ylidene)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173264955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).