tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate

C43H65N11O8S — CID 142512451

About tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 142512451) has the molecular formula C43H65N11O8S and a molecular weight of 896.13 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 142512451
• Molecular Formula: C43H65N11O8S
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.47
• IUPAC Name: tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc(N3CCCC3)nc2cc1OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(=O)N[C@]23C)nn1
• InChI: InChI=1S/C43H65N11O8S/c1-41(2,3)62-40(57)53-17-13-29(25-53)45-37-31-23-33(58-6)34(24-32(31)46-38(47-37)52-15-9-10-16-52)61-27-30-26-54(51-50-30)18-20-60-22-21-59-19-14-44-36(55)12-8-7-11-35-43(5)42(4,28-63-35)48-39(56)49-43/h23-24,26,29,35H,7-22,25,27-28H2,1-6H3,(H,44,55)(H,45,46,47)(H2,48,49,56)/t29-,35+,42+,43-/m1/s1
• InChIKey: UELOZXKHGFTNIK-LXIHKSGLSA-N
• XLogP: 4.49
• TPSA: 208.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate (CID 142512451) is tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate is COc1cc2c(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc(N3CCCC3)nc2cc1OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@]3(C)NC(=O)N[C@]23C)nn1.

What is the InChIKey of tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is UELOZXKHGFTNIK-LXIHKSGLSA-N. The full InChI is InChI=1S/C43H65N11O8S/c1-41(2,3)62-40(57)53-17-13-29(25-53)45-37-31-23-33(58-6)34(24-32(31)46-38(47-37)52-15-9-10-16-52)61-27-30-26-54(51-50-30)18-20-60-22-21-59-19-14-44-36(55)12-8-7-11-35-43(5)42(4,28-63-35)48-39(56)49-43/h23-24,26,29,35H,7-22,25,27-28H2,1-6H3,(H,44,55)(H,45,46,47)(H2,48,49,56)/t29-,35+,42+,43-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 896.13 g/mol, XLogP of 4.49, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-[[1-[2-[2-[2-[5-[(3aS,4S,6aR)-3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142512451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).