N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide

C44H60N5O10PS — CID 88543619

About N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide

N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide (PubChem CID 88543619) has the molecular formula C44H60N5O10PS and a molecular weight of 882.03 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide
• PubChem CID: 88543619
• Molecular Formula: C44H60N5O10PS
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.38
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide
• SMILES: O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CCC(=O)NC(Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C44H60N5O10PS/c50-39(21-11-10-20-38-43-37(33-61-38)47-44(53)49-43)45-24-12-26-55-28-30-57-31-29-56-27-13-25-46-40(51)22-23-41(52)48-42(32-34-14-4-1-5-15-34)60(54,58-35-16-6-2-7-17-35)59-36-18-8-3-9-19-36/h1-9,14-19,37-38,42-43H,10-13,20-33H2,(H,45,50)(H,46,51)(H,48,52)(H2,47,49,53)/t37-,38?,42?,43-/m0/s1
• InChIKey: RMADGKJLUBLIAG-FMLQMISXSA-N
• XLogP: 5.59
• TPSA: 191.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide (CID 88543619) is N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide.

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

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide is O=C(CCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CCC(=O)NC(Cc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide?

The InChIKey is RMADGKJLUBLIAG-FMLQMISXSA-N. The full InChI is InChI=1S/C44H60N5O10PS/c50-39(21-11-10-20-38-43-37(33-61-38)47-44(53)49-43)45-24-12-26-55-28-30-57-31-29-56-27-13-25-46-40(51)22-23-41(52)48-42(32-34-14-4-1-5-15-34)60(54,58-35-16-6-2-7-17-35)59-36-18-8-3-9-19-36/h1-9,14-19,37-38,42-43H,10-13,20-33H2,(H,45,50)(H,46,51)(H,48,52)(H2,47,49,53)/t37-,38?,42?,43-/m0/s1.

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

N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide has a molecular weight of 882.03 g/mol, XLogP of 5.59, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-(1-diphenoxyphosphoryl-2-phenylethyl)butanediamide is sourced from PubChem (CID 88543619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).