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

C34H32N6OS — CID 70605541

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

(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70605541) has the molecular formula C34H32N6OS and a molecular weight of 572.74 g/mol. Its IUPAC name is (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70605541
• Molecular Formula: C34H32N6OS
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.24
• IUPAC Name: (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: CC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1c1nnnn1Cc1ccccc1
• InChI: InChI=1S/C34H32N6OS/c1-33(2)29(30-36-37-38-39(30)23-24-15-7-3-8-16-24)40-31(41)28(32(40)42-33)35-34(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-29,32,35H,23H2,1-2H3/t28?,29?,32-/m1/s1
• InChIKey: SKNZEWFKBPTPRI-ARDYHYPTSA-N
• XLogP: 5.41
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70605541) is (5R)-2-(1-benzyltetrazol-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-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@@H]2C(NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2C1c1nnnn1Cc1ccccc1.

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

The InChIKey is SKNZEWFKBPTPRI-ARDYHYPTSA-N. The full InChI is InChI=1S/C34H32N6OS/c1-33(2)29(30-36-37-38-39(30)23-24-15-7-3-8-16-24)40-31(41)28(32(40)42-33)35-34(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-29,32,35H,23H2,1-2H3/t28?,29?,32-/m1/s1.

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

(5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 572.74 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-(1-benzyltetrazol-5-yl)-3,3-dimethyl-6-(tritylamino)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70605541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).