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

C35H42N4O7 — CID 166455183

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

methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 166455183) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
• PubChem CID: 166455183
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(CC(C)C2)C3)c1=O
• InChI: InChI=1S/C35H42N4O7/c1-22-18-24-10-8-16-35(19-22,20-24)38-29(40)21-39-17-9-13-27(34(39)44)37-32(42)26(12-5-7-15-30(41)45-3)36-33(43)31-23(2)25-11-4-6-14-28(25)46-31/h4,6-7,9,11,13-15,17,22,24,26H,5,8,10,12,16,18-21H2,1-3H3,(H,36,43)(H,37,42)(H,38,40)/b15-7+/t22?,24?,26-,35?/m0/s1
• InChIKey: JXEBZMPYWGHPFQ-QYDDOKGJSA-N
• XLogP: 4.62
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?

The IUPAC name of methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 166455183) is methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

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

The canonical SMILES for methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC23CCCC(CC(C)C2)C3)c1=O.

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

The InChIKey is JXEBZMPYWGHPFQ-QYDDOKGJSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-22-18-24-10-8-16-35(19-22,20-24)38-29(40)21-39-17-9-13-27(34(39)44)37-32(42)26(12-5-7-15-30(41)45-3)36-33(43)31-23(2)25-11-4-6-14-28(25)46-31/h4,6-7,9,11,13-15,17,22,24,26H,5,8,10,12,16,18-21H2,1-3H3,(H,36,43)(H,37,42)(H,38,40)/b15-7+/t22?,24?,26-,35?/m0/s1.

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

methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 630.74 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-[[1-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).