(2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C51H90N6O23S — CID 122178330

About (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 122178330) has the molecular formula C51H90N6O23S and a molecular weight of 1187.37 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 122178330
• Molecular Formula: C51H90N6O23S
• Molecular Weight: 1187.37 g/mol
• Exact Mass: 1186.58
• IUPAC Name: (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C51H90N6O23S/c1-39(58)57(13-5-4-6-40(48(63)64)53-50(67)54-41(49(65)66)9-10-46(61)62)45(60)11-14-69-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70-15-12-52-44(59)8-3-2-7-43-47-42(38-81-43)55-51(68)56-47/h40-43,47H,2-38H2,1H3,(H,52,59)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,67)(H2,55,56,68)/t40-,41-,42-,43-,47-/m0/s1
• InChIKey: FNJAAAQSSJUNLD-ZHFLDEQQSA-N
• XLogP: 0.03
• TPSA: 371.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.37
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 122178330) is (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is FNJAAAQSSJUNLD-ZHFLDEQQSA-N. The full InChI is InChI=1S/C51H90N6O23S/c1-39(58)57(13-5-4-6-40(48(63)64)53-50(67)54-41(49(65)66)9-10-46(61)62)45(60)11-14-69-16-18-71-20-22-73-24-26-75-28-30-77-32-34-79-36-37-80-35-33-78-31-29-76-27-25-74-23-21-72-19-17-70-15-12-52-44(59)8-3-2-7-43-47-42(38-81-43)55-51(68)56-47/h40-43,47H,2-38H2,1H3,(H,52,59)(H,61,62)(H,63,64)(H,65,66)(H2,53,54,67)(H2,55,56,68)/t40-,41-,42-,43-,47-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1187.37 g/mol, XLogP of 0.03, 56 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[3-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-acetylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).