(2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide

C26H47N5O7S — CID 59987974

About (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide

(2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide (PubChem CID 59987974) has the molecular formula C26H47N5O7S and a molecular weight of 573.76 g/mol. Its IUPAC name is (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide
• PubChem CID: 59987974
• Molecular Formula: C26H47N5O7S
• Molecular Weight: 573.76 g/mol
• Exact Mass: 573.32
• IUPAC Name: (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide
• SMILES: CN[C@H](CC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C26H47N5O7S/c1-19(32)17-20(27-2)25(34)29-10-6-12-37-14-16-38-15-13-36-11-5-9-28-23(33)8-4-3-7-22-24-21(18-39-22)30-26(35)31-24/h20-22,24,27H,3-18H2,1-2H3,(H,28,33)(H,29,34)(H2,30,31,35)/t20-,21+,22+,24+/m1/s1
• InChIKey: HQIMDBKMPYKPJE-VCHRRKICSA-N
• XLogP: 0.34
• TPSA: 156.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.76
LogP ≤ 5	0.34
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide?

The IUPAC name of (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide (CID 59987974) is (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide?

The canonical SMILES for (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide is CN[C@H](CC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide?

The InChIKey is HQIMDBKMPYKPJE-VCHRRKICSA-N. The full InChI is InChI=1S/C26H47N5O7S/c1-19(32)17-20(27-2)25(34)29-10-6-12-37-14-16-38-15-13-36-11-5-9-28-23(33)8-4-3-7-22-24-21(18-39-22)30-26(35)31-24/h20-22,24,27H,3-18H2,1-2H3,(H,28,33)(H,29,34)(H2,30,31,35)/t20-,21+,22+,24+/m1/s1.

What are the key properties of (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide?

(2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide has a molecular weight of 573.76 g/mol, XLogP of 0.34, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-2-(methylamino)-4-oxopentanamide is sourced from PubChem (CID 59987974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).