3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C46H71N9O12S2 — CID 135308541

About 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 135308541) has the molecular formula C46H71N9O12S2 and a molecular weight of 1006.26 g/mol. Its IUPAC name is 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 135308541
• Molecular Formula: C46H71N9O12S2
• Molecular Weight: 1006.26 g/mol
• Exact Mass: 1005.47
• IUPAC Name: 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCOCCOCCNC(=O)c1cc(NC(=O)CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc(NC(=O)CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1
• InChI: InChI=1S/C46H71N9O12S2/c56-37(11-3-1-9-35-42-33(28-68-35)52-45(63)54-42)47-16-7-5-13-39(58)50-31-25-30(44(62)49-18-20-66-22-24-67-23-21-65-19-15-41(60)61)26-32(27-31)51-40(59)14-6-8-17-48-38(57)12-4-2-10-36-43-34(29-69-36)53-46(64)55-43/h25-27,33-36,42-43H,1-24,28-29H2,(H,47,56)(H,48,57)(H,49,62)(H,50,58)(H,51,59)(H,60,61)(H2,52,54,63)(H2,53,55,64)/t33-,34-,35-,36-,42-,43-/m0/s1
• InChIKey: VRKGQRGMAVCMLS-BPJVEEHNSA-N
• XLogP: 2.84
• TPSA: 292.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.26
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 135308541) is 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCOCCNC(=O)c1cc(NC(=O)CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc(NC(=O)CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1.

What is the InChIKey of 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is VRKGQRGMAVCMLS-BPJVEEHNSA-N. The full InChI is InChI=1S/C46H71N9O12S2/c56-37(11-3-1-9-35-42-33(28-68-35)52-45(63)54-42)47-16-7-5-13-39(58)50-31-25-30(44(62)49-18-20-66-22-24-67-23-21-65-19-15-41(60)61)26-32(27-31)51-40(59)14-6-8-17-48-38(57)12-4-2-10-36-43-34(29-69-36)53-46(64)55-43/h25-27,33-36,42-43H,1-24,28-29H2,(H,47,56)(H,48,57)(H,49,62)(H,50,58)(H,51,59)(H,60,61)(H2,52,54,63)(H2,53,55,64)/t33-,34-,35-,36-,42-,43-/m0/s1.

What are the key properties of 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1006.26 g/mol, XLogP of 2.84, 35 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 135308541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).