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

C35H34N6O3S — CID 70606186

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

(5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 70606186) has the molecular formula C35H34N6O3S and a molecular weight of 618.76 g/mol. Its IUPAC name is (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 70606186
• Molecular Formula: C35H34N6O3S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.24
• IUPAC Name: (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: COc1cccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccc(O)cc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C35H34N6O3S/c1-34(2)30(31-37-38-39-40(31)22-23-17-19-27(42)20-18-23)41-32(43)29(33(41)45-34)36-35(24-11-6-4-7-12-24,25-13-8-5-9-14-25)26-15-10-16-28(21-26)44-3/h4-21,29-30,33,36,42H,22H2,1-3H3/t29?,30?,33-/m1/s1
• InChIKey: VIIHQUXXIRQXCK-IAHUFCAJSA-N
• XLogP: 5.12
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 70606186) is (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

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

The canonical SMILES for (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COc1cccc(C(NC2C(=O)N3C(c4nnnn4Cc4ccc(O)cc4)C(C)(C)S[C@H]23)(c2ccccc2)c2ccccc2)c1.

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

The InChIKey is VIIHQUXXIRQXCK-IAHUFCAJSA-N. The full InChI is InChI=1S/C35H34N6O3S/c1-34(2)30(31-37-38-39-40(31)22-23-17-19-27(42)20-18-23)41-32(43)29(33(41)45-34)36-35(24-11-6-4-7-12-24,25-13-8-5-9-14-25)26-15-10-16-28(21-26)44-3/h4-21,29-30,33,36,42H,22H2,1-3H3/t29?,30?,33-/m1/s1.

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

(5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 618.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[1-[(4-hydroxyphenyl)methyl]tetrazol-5-yl]-6-[[(3-methoxyphenyl)-diphenylmethyl]amino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 70606186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).