benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C62H50N6O8S3 — CID 88619286

About benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 88619286) has the molecular formula C62H50N6O8S3 and a molecular weight of 1103.32 g/mol. Its IUPAC name is benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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: benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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: 88619286
• Molecular Formula: C62H50N6O8S3
• Molecular Weight: 1103.32 g/mol
• Exact Mass: 1102.29
• IUPAC Name: benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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: NC(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1
• InChI: InChI=1S/C62H50N6O8S3/c63-50(69)36-37-77-49-40-78-59-53(58(72)68(59)54(49)60(73)76-56(43-26-12-3-13-27-43)44-28-14-4-15-29-44)65-57(71)52(67-74-38-51(70)75-55(41-22-8-1-9-23-41)42-24-10-2-11-25-42)48-39-79-61(64-48)66-62(45-30-16-5-17-31-45,46-32-18-6-19-33-46)47-34-20-7-21-35-47/h1-37,39,53,55-56,59H,38,40H2,(H2,63,69)(H,64,66)(H,65,71)/b37-36-,67-52-/t53-,59+/m1/s1
• InChIKey: QMMJCVDKTUNXBU-AIYFWUMCSA-N
• XLogP: 10.28
• TPSA: 191.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.32
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 88619286) is benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 NC(=O)/C=C\SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OC(c3ccccc3)c3ccccc3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 QMMJCVDKTUNXBU-AIYFWUMCSA-N. The full InChI is InChI=1S/C62H50N6O8S3/c63-50(69)36-37-77-49-40-78-59-53(58(72)68(59)54(49)60(73)76-56(43-26-12-3-13-27-43)44-28-14-4-15-29-44)65-57(71)52(67-74-38-51(70)75-55(41-22-8-1-9-23-41)42-24-10-2-11-25-42)48-39-79-61(64-48)66-62(45-30-16-5-17-31-45,46-32-18-6-19-33-46)47-34-20-7-21-35-47/h1-37,39,53,55-56,59H,38,40H2,(H2,63,69)(H,64,66)(H,65,71)/b37-36-,67-52-/t53-,59+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 1103.32 g/mol, XLogP of 10.28, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-3-[(Z)-3-amino-3-oxoprop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-benzhydryloxy-2-oxoethoxy)imino-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 88619286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).