benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C71H59N9O13S3 — CID 173388686

About benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173388686) has the molecular formula C71H59N9O13S3 and a molecular weight of 1342.50 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173388686
• Molecular Formula: C71H59N9O13S3
• Molecular Weight: 1342.50 g/mol
• Exact Mass: 1341.34
• IUPAC Name: benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)Oc1ccc(C(ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSC4=CC(C)=NC5=CN(C(=O)OC(c6ccccc6)c6ccccc6)NN54)CS[C@H]23)c2csc(N)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O
• InChI: InChI=1S/C71H59N9O13S3/c1-42-36-57(80-56(73-42)38-78(77-80)71(87)92-63(49-30-18-8-19-31-49)50-32-20-9-21-33-50)94-39-52-40-95-67-59(66(84)79(67)60(52)68(85)90-61(45-22-10-4-11-23-45)46-24-12-5-13-25-46)75-65(83)58(53-41-96-70(72)74-53)76-93-64(51-34-35-54(88-43(2)81)55(37-51)89-44(3)82)69(86)91-62(47-26-14-6-15-27-47)48-28-16-7-17-29-48/h4-38,41,59,61-64,67,77H,39-40H2,1-3H3,(H2,72,74)(H,75,83)/t59-,64?,67-/m1/s1
• InChIKey: INNIPFKHHKFHNQ-YZCUWTBLSA-N
• XLogP: 11.17
• TPSA: 272.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.50
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173388686) is benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)Oc1ccc(C(ON=C(C(=O)N[C@@H]2C(=O)N3C(C(=O)OC(c4ccccc4)c4ccccc4)=C(CSC4=CC(C)=NC5=CN(C(=O)OC(c6ccccc6)c6ccccc6)NN54)CS[C@H]23)c2csc(N)n2)C(=O)OC(c2ccccc2)c2ccccc2)cc1OC(C)=O.

What is the InChIKey of benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is INNIPFKHHKFHNQ-YZCUWTBLSA-N. The full InChI is InChI=1S/C71H59N9O13S3/c1-42-36-57(80-56(73-42)38-78(77-80)71(87)92-63(49-30-18-8-19-31-49)50-32-20-9-21-33-50)94-39-52-40-95-67-59(66(84)79(67)60(52)68(85)90-61(45-22-10-4-11-23-45)46-24-12-5-13-25-46)75-65(83)58(53-41-96-70(72)74-53)76-93-64(51-34-35-54(88-43(2)81)55(37-51)89-44(3)82)69(86)91-62(47-26-14-6-15-27-47)48-28-16-7-17-29-48/h4-38,41,59,61-64,67,77H,39-40H2,1-3H3,(H2,72,74)(H,75,83)/t59-,64?,67-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1342.50 g/mol, XLogP of 11.17, 22 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-benzhydryloxy-1-(3,4-diacetyloxyphenyl)-2-oxoethoxy]iminoacetyl]amino]-3-[(2-benzhydryloxycarbonyl-5-methyl-1H-triazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173388686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).