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

C36H36N6O3S — CID 70604890

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

(5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70604890) has the molecular formula C36H36N6O3S and a molecular weight of 632.79 g/mol. Its IUPAC name is (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70604890
• Molecular Formula: C36H36N6O3S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.26
• IUPAC Name: (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: COc1ccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccccc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H36N6O3S/c1-35(2)31(32-38-39-40-41(32)23-24-11-7-5-8-12-24)42-33(43)30(34(42)46-35)37-36(25-13-9-6-10-14-25,26-15-19-28(44-3)20-16-26)27-17-21-29(45-4)22-18-27/h5-22,30-31,34,37H,23H2,1-4H3/t30?,31?,34-/m1/s1
• InChIKey: GXMHKEHORFDRCA-QYCBXUJASA-N
• XLogP: 5.42
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70604890) is (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

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

The canonical SMILES for (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COc1ccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccccc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is GXMHKEHORFDRCA-QYCBXUJASA-N. The full InChI is InChI=1S/C36H36N6O3S/c1-35(2)31(32-38-39-40-41(32)23-24-11-7-5-8-12-24)42-33(43)30(34(42)46-35)37-36(25-13-9-6-10-14-25,26-15-19-28(44-3)20-16-26)27-17-21-29(45-4)22-18-27/h5-22,30-31,34,37H,23H2,1-4H3/t30?,31?,34-/m1/s1.

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

(5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 632.79 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-(1-benzyltetrazol-5-yl)-6-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).