methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate

C44H73N7O13SSi — CID 91176231

About methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate

methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate (PubChem CID 91176231) has the molecular formula C44H73N7O13SSi and a molecular weight of 968.26 g/mol. Its IUPAC name is methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate
• PubChem CID: 91176231
• Molecular Formula: C44H73N7O13SSi
• Molecular Weight: 968.26 g/mol
• Exact Mass: 967.48
• IUPAC Name: methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1cn(C2O[C@H](CO[Si](OC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)(C(C)C)C(C)C)[C@@H]3OC(C)(C)O[C@H]23)c(=O)nc1N
• InChI: InChI=1S/C44H73N7O13SSi/c1-27(2)66(28(3)4,60-25-31-37-38(63-44(7,8)62-37)40(61-31)51-24-29(14-15-35(54)57-9)39(45)50-42(51)56)64-43(5,6)17-16-34(53)47-19-21-59-23-22-58-20-18-46-33(52)13-11-10-12-32-36-30(26-65-32)48-41(55)49-36/h14-15,24,27-28,30-32,36-38,40H,10-13,16-23,25-26H2,1-9H3,(H,46,52)(H,47,53)(H2,45,50,56)(H2,48,49,55)/t30-,31-,32+,36-,37+,38+,40?/m1/s1
• InChIKey: BDUYGUQNIVJWCC-MLSFPXFVSA-N
• XLogP: 3.27
• TPSA: 251.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.26
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate?

The IUPAC name of methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate (CID 91176231) is methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate is COC(=O)C=Cc1cn(C2O[C@H](CO[Si](OC(C)(C)CCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)(C(C)C)C(C)C)[C@@H]3OC(C)(C)O[C@H]23)c(=O)nc1N.

What is the InChIKey of methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate?

The InChIKey is BDUYGUQNIVJWCC-MLSFPXFVSA-N. The full InChI is InChI=1S/C44H73N7O13SSi/c1-27(2)66(28(3)4,60-25-31-37-38(63-44(7,8)62-37)40(61-31)51-24-29(14-15-35(54)57-9)39(45)50-42(51)56)64-43(5,6)17-16-34(53)47-19-21-59-23-22-58-20-18-46-33(52)13-11-10-12-32-36-30(26-65-32)48-41(55)49-36/h14-15,24,27-28,30-32,36-38,40H,10-13,16-23,25-26H2,1-9H3,(H,46,52)(H,47,53)(H2,45,50,56)(H2,48,49,55)/t30-,31-,32+,36-,37+,38+,40?/m1/s1.

What are the key properties of methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate?

methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate has a molecular weight of 968.26 g/mol, XLogP of 3.27, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(3aS,6R,6aS)-6-[[[5-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-di(propan-2-yl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-2-oxopyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 91176231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).