N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

C43H77N9O10S — CID 122634995

About N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (PubChem CID 122634995) has the molecular formula C43H77N9O10S and a molecular weight of 912.21 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• PubChem CID: 122634995
• Molecular Formula: C43H77N9O10S
• Molecular Weight: 912.21 g/mol
• Exact Mass: 911.55
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide
• SMILES: CO[C@H]1CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CCc2c(nnn2CCOCCN(C)C(C)(C)C)[C@@H]1OC
• InChI: InChI=1S/C43H77N9O10S/c1-43(2,3)50(4)20-24-61-25-21-52-33-16-19-51(30-34(57-5)41(58-6)40(33)48-49-52)38(55)15-9-14-37(54)45-18-11-23-60-27-29-62-28-26-59-22-10-17-44-36(53)13-8-7-12-35-39-32(31-63-35)46-42(56)47-39/h32,34-35,39,41H,7-31H2,1-6H3,(H,44,53)(H,45,54)(H2,46,47,56)/t32-,34-,35-,39-,41+/m0/s1
• InChIKey: FSPYTXCJJYZYEX-IDAVIETISA-N
• XLogP: 2.07
• TPSA: 208.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.21
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide (CID 122634995) is N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is CO[C@H]1CN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CCc2c(nnn2CCOCCN(C)C(C)(C)C)[C@@H]1OC.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

The InChIKey is FSPYTXCJJYZYEX-IDAVIETISA-N. The full InChI is InChI=1S/C43H77N9O10S/c1-43(2,3)50(4)20-24-61-25-21-52-33-16-19-51(30-34(57-5)41(58-6)40(33)48-49-52)38(55)15-9-14-37(54)45-18-11-23-60-27-29-62-28-26-59-22-10-17-44-36(53)13-8-7-12-35-39-32(31-63-35)46-42(56)47-39/h32,34-35,39,41H,7-31H2,1-6H3,(H,44,53)(H,45,54)(H2,46,47,56)/t32-,34-,35-,39-,41+/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide?

N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide has a molecular weight of 912.21 g/mol, XLogP of 2.07, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-5-[(8S,9S)-3-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-8,9-dimethoxy-5,7,8,9-tetrahydro-4H-triazolo[4,5-d]azocin-6-yl]-5-oxopentanamide is sourced from PubChem (CID 122634995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).