methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate

C26H26N4O5S — CID 176708627

About methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate

methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate (PubChem CID 176708627) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
• PubChem CID: 176708627
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate
• SMILES: COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cncc(-c2cccs2)c1
• InChI: InChI=1S/C26H26N4O5S/c1-17(19-14-20(16-27-15-19)22-8-5-13-36-22)28-26(34)21-7-4-3-6-18(21)9-10-23(31)29-30-24(32)11-12-25(33)35-2/h3-8,11-17H,9-10H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/b12-11+/t17-/m1/s1
• InChIKey: WIOAMGMVRXDCLJ-FMQWLBJXSA-N
• XLogP: 3.11
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate?

The IUPAC name of methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate (CID 176708627) is methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate.

What is the SMILES notation for methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate?

The canonical SMILES for methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate is COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cncc(-c2cccs2)c1.

What is the InChIKey of methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate?

The InChIKey is WIOAMGMVRXDCLJ-FMQWLBJXSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-17(19-14-20(16-27-15-19)22-8-5-13-36-22)28-26(34)21-7-4-3-6-18(21)9-10-23(31)29-30-24(32)11-12-25(33)35-2/h3-8,11-17H,9-10H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/b12-11+/t17-/m1/s1.

What are the key properties of methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate?

methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate has a molecular weight of 506.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-4-oxo-4-[2-[3-[2-[[(1R)-1-(5-thiophen-2-yl-3-pyridinyl)ethyl]carbamoyl]phenyl]propanoyl]hydrazinyl]but-2-enoate is sourced from PubChem (CID 176708627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).