methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

C35H43N3O6 — CID 166454949

About methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 166454949) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
• PubChem CID: 166454949
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2(C)CC3CC(C)CC(C3)C2)c1=O
• InChI: InChI=1S/C35H43N3O6/c1-22-16-24-18-25(17-22)20-35(3,19-24)21-38-15-9-12-28(34(38)42)37-32(40)27(11-6-8-14-30(39)43-4)36-33(41)31-23(2)26-10-5-7-13-29(26)44-31/h5,7-10,12-15,22,24-25,27H,6,11,16-21H2,1-4H3,(H,36,41)(H,37,40)/b14-8+/t22?,24?,25?,27-,35?/m0/s1
• InChIKey: CGPLGYYJCSDRNT-XXZQHZHCSA-N
• XLogP: 6.00
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?

The IUPAC name of methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 166454949) is methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.

What is the SMILES notation for methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?

The canonical SMILES for methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC2(C)CC3CC(C)CC(C3)C2)c1=O.

What is the InChIKey of methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?

The InChIKey is CGPLGYYJCSDRNT-XXZQHZHCSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-22-16-24-18-25(17-22)20-35(3,19-24)21-38-15-9-12-28(34(38)42)37-32(40)27(11-6-8-14-30(39)43-4)36-33(41)31-23(2)26-10-5-7-13-29(26)44-31/h5,7-10,12-15,22,24-25,27H,6,11,16-21H2,1-4H3,(H,36,41)(H,37,40)/b14-8+/t22?,24?,25?,27-,35?/m0/s1.

What are the key properties of methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?

methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 601.74 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).