(2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide

C34H61N7O11S — CID 59615587

About (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide

(2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide (PubChem CID 59615587) has the molecular formula C34H61N7O11S and a molecular weight of 775.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide
• PubChem CID: 59615587
• Molecular Formula: C34H61N7O11S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.41
• IUPAC Name: (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide
• SMILES: CC(C)C[C@H](C)C(=O)N[C@@H](CO)C(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C34H61N7O11S/c1-23(2)18-24(3)32(46)39-25(19-42)33(47)38-9-8-35-29(44)20-51-16-15-50-13-11-37-30(45)21-52-17-14-49-12-10-36-28(43)7-5-4-6-27-31-26(22-53-27)40-34(48)41-31/h23-27,31,42H,4-22H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,38,47)(H,39,46)(H2,40,41,48)/t24-,25-,26-,27-,31-/m0/s1
• InChIKey: BIJDVGSAWBITFU-IEOQJQNDSA-N
• XLogP: -1.60
• TPSA: 243.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide (CID 59615587) is (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide is CC(C)C[C@H](C)C(=O)N[C@@H](CO)C(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

The InChIKey is BIJDVGSAWBITFU-IEOQJQNDSA-N. The full InChI is InChI=1S/C34H61N7O11S/c1-23(2)18-24(3)32(46)39-25(19-42)33(47)38-9-8-35-29(44)20-51-16-15-50-13-11-37-30(45)21-52-17-14-49-12-10-36-28(43)7-5-4-6-27-31-26(22-53-27)40-34(48)41-31/h23-27,31,42H,4-22H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,38,47)(H,39,46)(H2,40,41,48)/t24-,25-,26-,27-,31-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide?

(2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide has a molecular weight of 775.97 g/mol, XLogP of -1.60, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethylamino]-3-hydroxy-1-oxopropan-2-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 59615587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).