methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate

C36H43N5O9 — CID 167290744

About methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate

methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 167290744) has the molecular formula C36H43N5O9 and a molecular weight of 689.77 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate
• PubChem CID: 167290744
• Molecular Formula: C36H43N5O9
• Molecular Weight: 689.77 g/mol
• Exact Mass: 689.31
• IUPAC Name: methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate
• SMILES: COC(=O)/C=C/CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2(C(=O)OC)C3CCCC(C3)CN2C)c1=O
• InChI: InChI=1S/C36H43N5O9/c1-22-25-13-5-7-16-28(25)50-31(22)33(45)37-26(14-6-8-17-30(43)48-3)32(44)38-27-15-10-18-41(34(27)46)21-29(42)39-36(35(47)49-4)24-12-9-11-23(19-24)20-40(36)2/h5,7-8,10,13,15-18,23-24,26H,6,9,11-12,14,19-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,42)/b17-8+
• InChIKey: SOSDPCSJKBPTDL-CAOOACKPSA-N
• XLogP: 2.89
• TPSA: 178.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.77
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate (CID 167290744) is methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate is COC(=O)/C=C/CCC(NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC2(C(=O)OC)C3CCCC(C3)CN2C)c1=O.

What is the InChIKey of methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate?

The InChIKey is SOSDPCSJKBPTDL-CAOOACKPSA-N. The full InChI is InChI=1S/C36H43N5O9/c1-22-25-13-5-7-16-28(25)50-31(22)33(45)37-26(14-6-8-17-30(43)48-3)32(44)38-27-15-10-18-41(34(27)46)21-29(42)39-36(35(47)49-4)24-12-9-11-23(19-24)20-40(36)2/h5,7-8,10,13,15-18,23-24,26H,6,9,11-12,14,19-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,42)/b17-8+.

What are the key properties of methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate?

methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 689.77 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-7-methoxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methyl-3-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 167290744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).