methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C37H49N7O7S — CID 69476798

About methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 69476798) has the molecular formula C37H49N7O7S and a molecular weight of 735.91 g/mol. Its IUPAC name is methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 69476798
• Molecular Formula: C37H49N7O7S
• Molecular Weight: 735.91 g/mol
• Exact Mass: 735.34
• IUPAC Name: methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nc(-c3cc(C)nn3C)nc3ccsc23)CC1C(=O)NC1(C(=O)OC)CC1C=C
• InChI: InChI=1S/C37H49N7O7S/c1-9-11-12-13-14-15-26(39-35(48)51-36(4,5)6)33(46)44-21-24(19-28(44)31(45)41-37(34(47)49-8)20-23(37)10-2)50-32-29-25(16-17-52-29)38-30(40-32)27-18-22(3)42-43(27)7/h9-10,16-18,23-24,26,28H,1-2,11-15,19-21H2,3-8H3,(H,39,48)(H,41,45)
• InChIKey: MZBFLRMMEUZLIX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.91
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 69476798) is methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(Oc2nc(-c3cc(C)nn3C)nc3ccsc23)CC1C(=O)NC1(C(=O)OC)CC1C=C.

What is the InChIKey of methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is MZBFLRMMEUZLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O7S/c1-9-11-12-13-14-15-26(39-35(48)51-36(4,5)6)33(46)44-21-24(19-28(44)31(45)41-37(34(47)49-8)20-23(37)10-2)50-32-29-25(16-17-52-29)38-30(40-32)27-18-22(3)42-43(27)7/h9-10,16-18,23-24,26,28H,1-2,11-15,19-21H2,3-8H3,(H,39,48)(H,41,45).

What are the key properties of methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 735.91 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 69476798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).