benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C73H62ClN7O5S3 — CID 90852016

About benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90852016) has the molecular formula C73H62ClN7O5S3 and a molecular weight of 1249.00 g/mol. Its IUPAC name is benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 90852016
• Molecular Formula: C73H62ClN7O5S3
• Molecular Weight: 1249.00 g/mol
• Exact Mass: 1247.37
• IUPAC Name: benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNCCSCc1ncccc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3Cl)[C@H]2CC1
• InChI: InChI=1S/C73H62ClN7O5S3/c1-75-47-48-87-49-58-60(43-26-46-76-58)88-61-45-44-59-62(69(83)81(59)65(61)70(84)85-66(50-27-10-2-11-28-50)51-29-12-3-13-30-51)77-68(82)64(80-86-73(55-37-20-7-21-38-55,56-39-22-8-23-40-56)57-41-24-9-25-42-57)63-67(74)89-71(78-63)79-72(52-31-14-4-15-32-52,53-33-16-5-17-34-53)54-35-18-6-19-36-54/h2-43,46,59,62,66,75H,44-45,47-49H2,1H3,(H,77,82)(H,78,79)/t59-,62+/m1/s1
• InChIKey: QVDNXOBNEIDHNJ-XGWAASLQSA-N
• XLogP: 14.59
• TPSA: 147.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.00
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90852016) is benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNCCSCc1ncccc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)sc3Cl)[C@H]2CC1.

What is the InChIKey of benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QVDNXOBNEIDHNJ-XGWAASLQSA-N. The full InChI is InChI=1S/C73H62ClN7O5S3/c1-75-47-48-87-49-58-60(43-26-46-76-58)88-61-45-44-59-62(69(83)81(59)65(61)70(84)85-66(50-27-10-2-11-28-50)51-29-12-3-13-30-51)77-68(82)64(80-86-73(55-37-20-7-21-38-55,56-39-22-8-23-40-56)57-41-24-9-25-42-57)63-67(74)89-71(78-63)79-72(52-31-14-4-15-32-52,53-33-16-5-17-34-53)54-35-18-6-19-36-54/h2-43,46,59,62,66,75H,44-45,47-49H2,1H3,(H,77,82)(H,78,79)/t59-,62+/m1/s1.

What are the key properties of benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1249.00 g/mol, XLogP of 14.59, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7S)-7-[[2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[[2-[2-(methylamino)ethylsulfanylmethyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90852016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).