N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C33H49N7O8S — CID 25007274

About N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 25007274) has the molecular formula C33H49N7O8S and a molecular weight of 703.86 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 25007274
• Molecular Formula: C33H49N7O8S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.34
• IUPAC Name: N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: Nc1ccnc(OCc2ccc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)n1
• InChI: InChI=1S/C33H49N7O8S/c34-28-9-11-36-33(39-28)48-22-25-7-5-24(6-8-25)21-37-30(42)10-13-44-15-17-46-19-20-47-18-16-45-14-12-35-29(41)4-2-1-3-27-31-26(23-49-27)38-32(43)40-31/h5-9,11,26-27,31H,1-4,10,12-23H2,(H,35,41)(H,37,42)(H2,34,36,39)(H2,38,40,43)
• InChIKey: NKHSIDVFJVKXEE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 197.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
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 N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 25007274) is N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is Nc1ccnc(OCc2ccc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)n1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is NKHSIDVFJVKXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O8S/c34-28-9-11-36-33(39-28)48-22-25-7-5-24(6-8-25)21-37-30(42)10-13-44-15-17-46-19-20-47-18-16-45-14-12-35-29(41)4-2-1-3-27-31-26(23-49-27)38-32(43)40-31/h5-9,11,26-27,31H,1-4,10,12-23H2,(H,35,41)(H,37,42)(H2,34,36,39)(H2,38,40,43).

What are the key properties of N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 703.86 g/mol, XLogP of 1.55, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 25007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).