2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid

C29H34N4O9S — CID 129027471

About 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid

2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid (PubChem CID 129027471) has the molecular formula C29H34N4O9S and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid
• PubChem CID: 129027471
• Molecular Formula: C29H34N4O9S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(-c2cc(OCC(=O)O)cc(C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1
• InChI: InChI=1S/C29H34N4O9S/c34-24(4-2-1-3-23-27-22(16-43-23)32-29(40)33-27)30-9-10-31-28(39)19-11-18(12-21(13-19)42-15-26(37)38)17-5-7-20(8-6-17)41-14-25(35)36/h5-8,11-13,22-23,27H,1-4,9-10,14-16H2,(H,30,34)(H,31,39)(H,35,36)(H,37,38)(H2,32,33,40)/t22-,23-,27-/m0/s1
• InChIKey: YZWCOQRUGVGROS-WCYRKSIYSA-N
• XLogP: 1.85
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid (CID 129027471) is 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2cc(OCC(=O)O)cc(C(=O)NCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1.

What is the InChIKey of 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid?

The InChIKey is YZWCOQRUGVGROS-WCYRKSIYSA-N. The full InChI is InChI=1S/C29H34N4O9S/c34-24(4-2-1-3-23-27-22(16-43-23)32-29(40)33-27)30-9-10-31-28(39)19-11-18(12-21(13-19)42-15-26(37)38)17-5-7-20(8-6-17)41-14-25(35)36/h5-8,11-13,22-23,27H,1-4,9-10,14-16H2,(H,30,34)(H,31,39)(H,35,36)(H,37,38)(H2,32,33,40)/t22-,23-,27-/m0/s1.

What are the key properties of 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid?

2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid has a molecular weight of 614.68 g/mol, XLogP of 1.85, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 129027471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).