(4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C47H42N9O6S2+ — CID 10079709

About (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 10079709) has the molecular formula C47H42N9O6S2+ and a molecular weight of 893.04 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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: 10079709
• Molecular Formula: C47H42N9O6S2+
• Molecular Weight: 893.04 g/mol
• Exact Mass: 892.27
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3nn(N)c4ccccc43)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C47H41N9O6S2/c1-60-35-24-22-30(23-25-35)27-62-45(59)41-31(26-54-37-20-12-13-21-38(37)56(48)53-54)28-63-44-40(43(58)55(41)44)50-42(57)39(52-61-2)36-29-64-46(49-36)51-47(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-25,29,40,44H,26-28H2,1-2H3,(H3-,48,49,50,51,53,57)/p+1/b52-39-/t40-,44-/m1/s1
• InChIKey: YJRKZBSAMKSZOY-JHXGECEBSA-O
• XLogP: 5.35
• TPSA: 179.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.04
LogP ≤ 5	5.35
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': 'quaternary_nitrogen_1', '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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 10079709) is (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3nn(N)c4ccccc43)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 YJRKZBSAMKSZOY-JHXGECEBSA-O. The full InChI is InChI=1S/C47H41N9O6S2/c1-60-35-24-22-30(23-25-35)27-62-45(59)41-31(26-54-37-20-12-13-21-38(37)56(48)53-54)28-63-44-40(43(58)55(41)44)50-42(57)39(52-61-2)36-29-64-46(49-36)51-47(32-14-6-3-7-15-32,33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-25,29,40,44H,26-28H2,1-2H3,(H3-,48,49,50,51,53,57)/p+1/b52-39-/t40-,44-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 893.04 g/mol, XLogP of 5.35, 15 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-[(3-aminobenzotriazol-1-ium-1-yl)methyl]-7-[[(2Z)-2-methoxyimino-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 10079709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).