(4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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

C64H58N6O11S2 — CID 172986027

About (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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 172986027) has the molecular formula C64H58N6O11S2 and a molecular weight of 1151.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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: 172986027
• Molecular Formula: C64H58N6O11S2
• Molecular Weight: 1151.33 g/mol
• Exact Mass: 1150.36
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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(N(C)C(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C64H58N6O11S2/c1-69(59(72)44-27-34-53(79-36-41-21-28-48(75-2)29-22-41)54(35-44)80-37-42-23-30-49(76-3)31-24-42)52-40-82-61-56(60(73)70(61)57(52)62(74)81-38-43-25-32-50(77-4)33-26-43)66-58(71)55(68-78-5)51-39-83-63(65-51)67-64(45-15-9-6-10-16-45,46-17-11-7-12-18-46)47-19-13-8-14-20-47/h6-35,39,56,61H,36-38,40H2,1-5H3,(H,65,67)(H,66,71)/b68-55-/t56-,61-/m1/s1
• InChIKey: CEJMBRJBLMCFKJ-WPLSXWJUSA-N
• XLogP: 10.21
• TPSA: 188.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.33
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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 172986027) is (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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(N(C)C(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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 CEJMBRJBLMCFKJ-WPLSXWJUSA-N. The full InChI is InChI=1S/C64H58N6O11S2/c1-69(59(72)44-27-34-53(79-36-41-21-28-48(75-2)29-22-41)54(35-44)80-37-42-23-30-49(76-3)31-24-42)52-40-82-61-56(60(73)70(61)57(52)62(74)81-38-43-25-32-50(77-4)33-26-43)66-58(71)55(68-78-5)51-39-83-63(65-51)67-64(45-15-9-6-10-16-45,46-17-11-7-12-18-46)47-19-13-8-14-20-47/h6-35,39,56,61H,36-38,40H2,1-5H3,(H,65,67)(H,66,71)/b68-55-/t56-,61-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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 1151.33 g/mol, XLogP of 10.21, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[[3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-methylamino]-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 172986027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).