(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C50H45N7O8S2 — CID 10748394

About (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10748394) has the molecular formula C50H45N7O8S2 and a molecular weight of 936.09 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10748394
• Molecular Formula: C50H45N7O8S2
• Molecular Weight: 936.09 g/mol
• Exact Mass: 935.28
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C/c3cc(C(N)=O)no3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC4CCCC4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1
• InChI: InChI=1S/C50H45N7O8S2/c1-62-36-24-21-31(22-25-36)28-63-48(61)43-32(23-26-38-27-39(44(51)58)55-65-38)29-66-47-42(46(60)57(43)47)53-45(59)41(56-64-37-19-11-12-20-37)40-30-67-49(52-40)54-50(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-18,21-27,30,37,42,47H,11-12,19-20,28-29H2,1H3,(H2,51,58)(H,52,54)(H,53,59)/b26-23+,56-41-/t42-,47-/m1/s1
• InChIKey: WBCRBBUDFRBXPR-FKXKIEAPSA-N
• XLogP: 7.42
• TPSA: 200.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.09
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10748394) is (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C/c3cc(C(N)=O)no3)CS[C@@H]3[C@H](NC(=O)/C(=N\OC4CCCC4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is WBCRBBUDFRBXPR-FKXKIEAPSA-N. The full InChI is InChI=1S/C50H45N7O8S2/c1-62-36-24-21-31(22-25-36)28-63-48(61)43-32(23-26-38-27-39(44(51)58)55-65-38)29-66-47-42(46(60)57(43)47)53-45(59)41(56-64-37-19-11-12-20-37)40-30-67-49(52-40)54-50(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-18,21-27,30,37,42,47H,11-12,19-20,28-29H2,1H3,(H2,51,58)(H,52,54)(H,53,59)/b26-23+,56-41-/t42-,47-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 936.09 g/mol, XLogP of 7.42, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-7-[[(2Z)-2-cyclopentyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10748394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).