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

C37H44N4O7 — CID 166454884

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

methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 166454884) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
• PubChem CID: 166454884
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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(CC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1=O
• InChI: InChI=1S/C37H44N4O7/c1-22-27-9-4-6-12-30(27)48-33(22)35(45)39-28(10-5-7-13-32(43)47-3)34(44)40-29-11-8-14-41(36(29)46)21-31(42)38-23(2)37-18-24-15-25(19-37)17-26(16-24)20-37/h4,6-9,11-14,23-26,28H,5,10,15-21H2,1-3H3,(H,38,42)(H,39,45)(H,40,44)/b13-7+/t23?,24?,25?,26?,28-,37?/m0/s1
• InChIKey: PJBGYGLVGFJWQA-RKLCMIQVSA-N
• XLogP: 4.87
• TPSA: 148.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.87
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)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 166454884) is methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-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(CC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c1=O.

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

The InChIKey is PJBGYGLVGFJWQA-RKLCMIQVSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-22-27-9-4-6-12-30(27)48-33(22)35(45)39-28(10-5-7-13-32(43)47-3)34(44)40-29-11-8-14-41(36(29)46)21-31(42)38-23(2)37-18-24-15-25(19-37)17-26(16-24)20-37/h4,6-9,11-14,23-26,28H,5,10,15-21H2,1-3H3,(H,38,42)(H,39,45)(H,40,44)/b13-7+/t23?,24?,25?,26?,28-,37?/m0/s1.

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

methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 656.78 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,6S)-7-[[1-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166454884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).