benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C48H42IN5O5S2 — CID 173387230

About benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173387230) has the molecular formula C48H42IN5O5S2 and a molecular weight of 959.93 g/mol. Its IUPAC name is benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173387230
• Molecular Formula: C48H42IN5O5S2
• Molecular Weight: 959.93 g/mol
• Exact Mass: 959.17
• IUPAC Name: benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2CC(CI)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C48H42IN5O5S2/c1-2-28-58-53-39(38-29-60-46(50-38)52-48(35-22-12-5-13-23-35,36-24-14-6-15-25-36)37-26-16-7-17-27-37)42(55)51-40-43(56)54-31-47(30-49,32-61-44(40)54)45(57)59-41(33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-27,29,40-41,44H,1,28,30-32H2,(H,50,52)(H,51,55)/t40?,44-,47?/m1/s1
• InChIKey: DVVXOSYJCRPUDE-ZAEXGCCASA-N
• XLogP: 8.61
• TPSA: 122.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.93
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173387230) is benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C=CCON=C(C(=O)NC1C(=O)N2CC(CI)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is DVVXOSYJCRPUDE-ZAEXGCCASA-N. The full InChI is InChI=1S/C48H42IN5O5S2/c1-2-28-58-53-39(38-29-60-46(50-38)52-48(35-22-12-5-13-23-35,36-24-14-6-15-25-36)37-26-16-7-17-27-37)42(55)51-40-43(56)54-31-47(30-49,32-61-44(40)54)45(57)59-41(33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-27,29,40-41,44H,1,28,30-32H2,(H,50,52)(H,51,55)/t40?,44-,47?/m1/s1.

What are the key properties of benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 959.93 g/mol, XLogP of 8.61, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-(iodomethyl)-8-oxo-7-[[2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).