benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C59H53ClN6O8S — CID 123679700

About benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123679700) has the molecular formula C59H53ClN6O8S and a molecular weight of 1041.63 g/mol. Its IUPAC name is benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123679700
• Molecular Formula: C59H53ClN6O8S
• Molecular Weight: 1041.63 g/mol
• Exact Mass: 1040.33
• IUPAC Name: benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nc(C)sc5Cl)C4CC3)C2=O)C1
• InChI: InChI=1S/C59H53ClN6O8S/c1-3-35-72-58(71)64-33-32-46(37-64)65-34-31-42(55(65)68)36-41-29-30-47-48(56(69)66(47)51(41)57(70)73-52(39-19-9-4-10-20-39)40-21-11-5-12-22-40)62-54(67)50(49-53(60)75-38(2)61-49)63-74-59(43-23-13-6-14-24-43,44-25-15-7-16-26-44)45-27-17-8-18-28-45/h3-28,36,46-48,52H,1,29-35,37H2,2H3,(H,62,67)/b42-36+,63-50+/t46-,47?,48+/m1/s1
• InChIKey: PDDGLXIVPCJCKX-BIWUTUJYSA-N
• XLogP: 9.45
• TPSA: 160.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.63
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123679700) is benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)OC(c4ccccc4)c4ccccc4)N4C(=O)[C@@H](NC(=O)/C(=N/OC(c5ccccc5)(c5ccccc5)c5ccccc5)c5nc(C)sc5Cl)C4CC3)C2=O)C1.

What is the InChIKey of benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PDDGLXIVPCJCKX-BIWUTUJYSA-N. The full InChI is InChI=1S/C59H53ClN6O8S/c1-3-35-72-58(71)64-33-32-46(37-64)65-34-31-42(55(65)68)36-41-29-30-47-48(56(69)66(47)51(41)57(70)73-52(39-19-9-4-10-20-39)40-21-11-5-12-22-40)62-54(67)50(49-53(60)75-38(2)61-49)63-74-59(43-23-13-6-14-24-43,44-25-15-7-16-26-44)45-27-17-8-18-28-45/h3-28,36,46-48,52H,1,29-35,37H2,2H3,(H,62,67)/b42-36+,63-50+/t46-,47?,48+/m1/s1.

What are the key properties of benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1041.63 g/mol, XLogP of 9.45, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123679700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).