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

C42H41N7O6S2 — CID 173232581

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173232581) has the molecular formula C42H41N7O6S2 and a molecular weight of 803.97 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173232581
• Molecular Formula: C42H41N7O6S2
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.26
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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(CC4CCNCC4)=C4CCNC4=O)CS[C@H]23)cs1
• InChI: InChI=1S/C42H41N7O6S2/c43-41-46-32(24-57-41)33(48-55-42(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28)37(51)47-34-38(52)49-35(40(53)54)31(23-56-39(34)49)30(29-18-21-45-36(29)50)22-25-16-19-44-20-17-25/h1-15,24-25,34,39,44H,16-23H2,(H2,43,46)(H,45,50)(H,47,51)(H,53,54)/t34-,39-/m1/s1
• InChIKey: CENYYHPXILSFOV-FXBDCZLJSA-N
• XLogP: 4.38
• TPSA: 188.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	4.38
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]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173232581) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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(CC4CCNCC4)=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]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CENYYHPXILSFOV-FXBDCZLJSA-N. The full InChI is InChI=1S/C42H41N7O6S2/c43-41-46-32(24-57-41)33(48-55-42(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28)37(51)47-34-38(52)49-35(40(53)54)31(23-56-39(34)49)30(29-18-21-45-36(29)50)22-25-16-19-44-20-17-25/h1-15,24-25,34,39,44H,16-23H2,(H2,43,46)(H,45,50)(H,47,51)(H,53,54)/t34-,39-/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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-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-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 803.97 g/mol, XLogP of 4.38, 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]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-piperidin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).