5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid

C26H41N5O8S — CID 87356060

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid (PubChem CID 87356060) has the molecular formula C26H41N5O8S and a molecular weight of 583.71 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid
• PubChem CID: 87356060
• Molecular Formula: C26H41N5O8S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.27
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid
• SMILES: O=C(CCCCCNC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C26H41N5O8S/c32-20(28-15-6-2-4-11-23(35)39-31-21(33)12-13-22(31)34)10-3-1-5-14-27-17(25(36)37)8-7-9-19-24-18(16-40-19)29-26(38)30-24/h17-19,24,27H,1-16H2,(H,28,32)(H,36,37)(H2,29,30,38)/t17?,18-,19-,24-/m0/s1
• InChIKey: SHXSDZFGVAHBFI-MCGMFJJXSA-N
• XLogP: 1.21
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid (CID 87356060) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid is O=C(CCCCCNC(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)NCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid?

The InChIKey is SHXSDZFGVAHBFI-MCGMFJJXSA-N. The full InChI is InChI=1S/C26H41N5O8S/c32-20(28-15-6-2-4-11-23(35)39-31-21(33)12-13-22(31)34)10-3-1-5-14-27-17(25(36)37)8-7-9-19-24-18(16-40-19)29-26(38)30-24/h17-19,24,27H,1-16H2,(H,28,32)(H,36,37)(H2,29,30,38)/t17?,18-,19-,24-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid has a molecular weight of 583.71 g/mol, XLogP of 1.21, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[6-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-6-oxohexyl]amino]pentanoic acid is sourced from PubChem (CID 87356060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).