5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

C31H34N2O5S — CID 171991618

About 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (PubChem CID 171991618) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
• PubChem CID: 171991618
• Molecular Formula: C31H34N2O5S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.22
• IUPAC Name: 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C(=O)N[C@@H]3[C@H]2CS[C@@H]3CCCCC(=O)O)cc1
• InChI: InChI=1S/C31H34N2O5S/c1-37-24-16-12-22(13-17-24)31(21-8-4-3-5-9-21,23-14-18-25(38-2)19-15-23)33-26-20-39-27(29(26)32-30(33)36)10-6-7-11-28(34)35/h3-5,8-9,12-19,26-27,29H,6-7,10-11,20H2,1-2H3,(H,32,36)(H,34,35)/t26-,27-,29-/m1/s1
• InChIKey: RMWVJZXKPGLZEJ-LSMIHOHGSA-N
• XLogP: 5.52
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?

The IUPAC name of 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid (CID 171991618) is 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid.

What is the SMILES notation for 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?

The canonical SMILES for 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)N2C(=O)N[C@@H]3[C@H]2CS[C@@H]3CCCCC(=O)O)cc1.

What is the InChIKey of 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?

The InChIKey is RMWVJZXKPGLZEJ-LSMIHOHGSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-37-24-16-12-22(13-17-24)31(21-8-4-3-5-9-21,23-14-18-25(38-2)19-15-23)33-26-20-39-27(29(26)32-30(33)36)10-6-7-11-28(34)35/h3-5,8-9,12-19,26-27,29H,6-7,10-11,20H2,1-2H3,(H,32,36)(H,34,35)/t26-,27-,29-/m1/s1.

What are the key properties of 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid?

5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid has a molecular weight of 546.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6R,6aR)-3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid is sourced from PubChem (CID 171991618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).