benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C62H52IN5O7S2 — CID 88666174

About benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88666174) has the molecular formula C62H52IN5O7S2 and a molecular weight of 1170.16 g/mol. Its IUPAC name is benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88666174
• Molecular Formula: C62H52IN5O7S2
• Molecular Weight: 1170.16 g/mol
• Exact Mass: 1169.24
• IUPAC Name: benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(/C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1CI)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C62H52IN5O7S2/c1-61(2,59(72)74-55(43-28-14-5-15-29-43)44-30-16-6-17-31-44)75-67-52(49-40-76-60(64-49)66-62(45-32-18-7-19-33-45,46-34-20-8-21-35-46)47-36-22-9-23-37-47)56(70)65-57-48(39-63)53(68-50(69)38-51(68)77-57)58(71)73-54(41-24-10-3-11-25-41)42-26-12-4-13-27-42/h3-37,40,51,54-55,57H,38-39H2,1-2H3,(H,64,66)(H,65,70)/b67-52+/t51-,57?/m1/s1
• InChIKey: ISHSKZPMBMQKEN-SVHKBKLJSA-N
• XLogP: 12.15
• TPSA: 148.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.16
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88666174) is benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(/C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1CI)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ISHSKZPMBMQKEN-SVHKBKLJSA-N. The full InChI is InChI=1S/C62H52IN5O7S2/c1-61(2,59(72)74-55(43-28-14-5-15-29-43)44-30-16-6-17-31-44)75-67-52(49-40-76-60(64-49)66-62(45-32-18-7-19-33-45,46-34-20-8-21-35-46)47-36-22-9-23-37-47)56(70)65-57-48(39-63)53(68-50(69)38-51(68)77-57)58(71)73-54(41-24-10-3-11-25-41)42-26-12-4-13-27-42/h3-37,40,51,54-55,57H,38-39H2,1-2H3,(H,64,66)(H,65,70)/b67-52+/t51-,57?/m1/s1.

What are the key properties of benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1170.16 g/mol, XLogP of 12.15, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-4-[[(2E)-2-(1-benzhydryloxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88666174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).