tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate

C42H66N10O8S — CID 146669548

About tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 146669548) has the molecular formula C42H66N10O8S and a molecular weight of 871.12 g/mol. Its IUPAC name is tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 146669548
• Molecular Formula: C42H66N10O8S
• Molecular Weight: 871.12 g/mol
• Exact Mass: 870.48
• IUPAC Name: tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate
• SMILES: COc1cc2c(NC3CCCN(C(=O)OC(C)(C)C)C3)nc(N3CCCC3)nc2cc1OC/C(N)=C/NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C42H66N10O8S/c1-42(2,3)60-41(55)52-17-9-10-29(25-52)46-38-30-22-33(56-4)34(23-31(30)47-39(50-38)51-15-7-8-16-51)59-26-28(43)24-44-13-18-57-20-21-58-19-14-45-36(53)12-6-5-11-35-37-32(27-61-35)48-40(54)49-37/h22-24,29,32,35,37,44H,5-21,25-27,43H2,1-4H3,(H,45,53)(H,46,47,50)(H2,48,49,54)/b28-24-/t29?,32-,35-,37-/m0/s1
• InChIKey: ZYNGTEZXAWPWQZ-OWRJNDEXSA-N
• XLogP: 3.69
• TPSA: 215.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.12
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
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 tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate (CID 146669548) is tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate is COc1cc2c(NC3CCCN(C(=O)OC(C)(C)C)C3)nc(N3CCCC3)nc2cc1OC/C(N)=C/NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZYNGTEZXAWPWQZ-OWRJNDEXSA-N. The full InChI is InChI=1S/C42H66N10O8S/c1-42(2,3)60-41(55)52-17-9-10-29(25-52)46-38-30-22-33(56-4)34(23-31(30)47-39(50-38)51-15-7-8-16-51)59-26-28(43)24-44-13-18-57-20-21-58-19-14-45-36(53)12-6-5-11-35-37-32(27-61-35)48-40(54)49-37/h22-24,29,32,35,37,44H,5-21,25-27,43H2,1-4H3,(H,45,53)(H,46,47,50)(H2,48,49,54)/b28-24-/t29?,32-,35-,37-/m0/s1.

What are the key properties of tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 871.12 g/mol, XLogP of 3.69, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-[(Z)-3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-aminoprop-2-enoxy]-6-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146669548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).