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

C35H34N6O2S — CID 70605206

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

(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605206) has the molecular formula C35H34N6O2S and a molecular weight of 602.76 g/mol. Its IUPAC name is (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70605206
• Molecular Formula: C35H34N6O2S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.25
• IUPAC Name: (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: COc1ccccc1Cn1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC1(C)C
• InChI: InChI=1S/C35H34N6O2S/c1-34(2)30(31-37-38-39-40(31)23-24-15-13-14-22-28(24)43-3)41-32(42)29(33(41)44-34)36-35(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-22,29-30,33,36H,23H2,1-3H3/t29?,30?,33-/m1/s1
• InChIKey: GPIABHRTNDTMBP-IAHUFCAJSA-N
• XLogP: 5.42
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.42
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-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605206) is (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

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

The canonical SMILES for (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COc1ccccc1Cn1nnnc1C1N2C(=O)C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2SC1(C)C.

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

The InChIKey is GPIABHRTNDTMBP-IAHUFCAJSA-N. The full InChI is InChI=1S/C35H34N6O2S/c1-34(2)30(31-37-38-39-40(31)23-24-15-13-14-22-28(24)43-3)41-32(42)29(33(41)44-34)36-35(25-16-7-4-8-17-25,26-18-9-5-10-19-26)27-20-11-6-12-21-27/h4-22,29-30,33,36H,23H2,1-3H3/t29?,30?,33-/m1/s1.

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

(5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 602.76 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[1-[(2-methoxyphenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).