(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C53H46N6O2S — CID 70605688

About (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605688) has the molecular formula C53H46N6O2S and a molecular weight of 831.06 g/mol. Its IUPAC name is (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70605688
• Molecular Formula: C53H46N6O2S
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.34
• IUPAC Name: (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: COc1ccc(Cn2nnnc2C2N3C(=O)C(NC(c4ccc(-c5ccccc5)cc4)(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)[C@H]3SC2(C)C)cc1
• InChI: InChI=1S/C53H46N6O2S/c1-52(2)48(49-55-56-57-58(49)35-36-19-33-46(61-3)34-20-36)59-50(60)47(51(59)62-52)54-53(43-27-21-40(22-28-43)37-13-7-4-8-14-37,44-29-23-41(24-30-44)38-15-9-5-10-16-38)45-31-25-42(26-32-45)39-17-11-6-12-18-39/h4-34,47-48,51,54H,35H2,1-3H3/t47?,48?,51-/m1/s1
• InChIKey: IJLGIYLUOHQJBP-VPKYUHQISA-N
• XLogP: 10.42
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605688) is (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COc1ccc(Cn2nnnc2C2N3C(=O)C(NC(c4ccc(-c5ccccc5)cc4)(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)[C@H]3SC2(C)C)cc1.

What is the InChIKey of (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is IJLGIYLUOHQJBP-VPKYUHQISA-N. The full InChI is InChI=1S/C53H46N6O2S/c1-52(2)48(49-55-56-57-58(49)35-36-19-33-46(61-3)34-20-36)59-50(60)47(51(59)62-52)54-53(43-27-21-40(22-28-43)37-13-7-4-8-14-37,44-29-23-41(24-30-44)38-15-9-5-10-16-38)45-31-25-42(26-32-45)39-17-11-6-12-18-39/h4-34,47-48,51,54H,35H2,1-3H3/t47?,48?,51-/m1/s1.

What are the key properties of (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

(5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 831.06 g/mol, XLogP of 10.42, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-[tris(4-phenylphenyl)methylamino]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).