[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate

C74H72N10O16 — CID 71490452

About [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate

[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate (PubChem CID 71490452) has the molecular formula C74H72N10O16 and a molecular weight of 1357.44 g/mol. Its IUPAC name is [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate
• PubChem CID: 71490452
• Molecular Formula: C74H72N10O16
• Molecular Weight: 1357.44 g/mol
• Exact Mass: 1356.51
• IUPAC Name: [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate
• SMILES: COc1ccc(N2C(=O)[C@@](OC(=O)c3ccccc3-n3cc(COCc4ccc(COCc5cn(-c6ccccc6C(=O)O[C@@]6(C(=O)NCc7ccccc7)C(=O)N(c7ccc(OC)cc7)[C@H]6[C@H]6COC(C)(C)O6)nn5)cc4)nn3)(C(=O)NCc3ccccc3)[C@@H]2[C@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C74H72N10O16/c1-71(2)95-45-61(97-71)63-73(67(87)75-37-47-17-9-7-10-18-47,69(89)83(63)53-29-33-55(91-5)34-30-53)99-65(85)57-21-13-15-23-59(57)81-39-51(77-79-81)43-93-41-49-25-27-50(28-26-49)42-94-44-52-40-82(80-78-52)60-24-16-14-22-58(60)66(86)100-74(68(88)76-38-48-19-11-8-12-20-48)64(62-46-96-72(3,4)98-62)84(70(74)90)54-31-35-56(92-6)36-32-54/h7-36,39-40,61-64H,37-38,41-46H2,1-6H3,(H,75,87)(H,76,88)/t61-,62-,63+,64+,73+,74+/m1/s1
• InChIKey: IBWAAGVZTHTHGU-JGZSIOHXSA-N
• XLogP: 7.86
• TPSA: 286.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.44
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate?

The IUPAC name of [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate (CID 71490452) is [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate.

What is the SMILES notation for [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate?

The canonical SMILES for [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate is COc1ccc(N2C(=O)[C@@](OC(=O)c3ccccc3-n3cc(COCc4ccc(COCc5cn(-c6ccccc6C(=O)O[C@@]6(C(=O)NCc7ccccc7)C(=O)N(c7ccc(OC)cc7)[C@H]6[C@H]6COC(C)(C)O6)nn5)cc4)nn3)(C(=O)NCc3ccccc3)[C@@H]2[C@H]2COC(C)(C)O2)cc1.

What is the InChIKey of [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate?

The InChIKey is IBWAAGVZTHTHGU-JGZSIOHXSA-N. The full InChI is InChI=1S/C74H72N10O16/c1-71(2)95-45-61(97-71)63-73(67(87)75-37-47-17-9-7-10-18-47,69(89)83(63)53-29-33-55(91-5)34-30-53)99-65(85)57-21-13-15-23-59(57)81-39-51(77-79-81)43-93-41-49-25-27-50(28-26-49)42-94-44-52-40-82(80-78-52)60-24-16-14-22-58(60)66(86)100-74(68(88)76-38-48-19-11-8-12-20-48)64(62-46-96-72(3,4)98-62)84(70(74)90)54-31-35-56(92-6)36-32-54/h7-36,39-40,61-64H,37-38,41-46H2,1-6H3,(H,75,87)(H,76,88)/t61-,62-,63+,64+,73+,74+/m1/s1.

What are the key properties of [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate?

[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate has a molecular weight of 1357.44 g/mol, XLogP of 7.86, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl] 2-[4-[[4-[[1-[2-[(2S,3S)-3-(benzylcarbamoyl)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxycarbonylphenyl]triazol-4-yl]methoxymethyl]phenyl]methoxymethyl]triazol-1-yl]benzoate is sourced from PubChem (CID 71490452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).