(E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide

C28H30N6O5S — CID 166824342

About (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide

(E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide (PubChem CID 166824342) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide
• PubChem CID: 166824342
• Molecular Formula: C28H30N6O5S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide
• SMILES: [H]/N=C/C(=C\N)C(=O)NCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1
• InChI: InChI=1S/C28H30N6O5S/c1-18-12-23(40(37,38)11-8-32-27(35)22(14-29)15-30)4-5-24(18)28(36)34-9-10-39-25-6-2-19(13-21(25)17-34)20-3-7-26(31)33-16-20/h2-7,12-16,29H,8-11,17,30H2,1H3,(H2,31,33)(H,32,35)/b22-15+,29-14+
• InChIKey: LNWRLGWHCJBMBJ-RBZYFMTPSA-N
• XLogP: 2.06
• TPSA: 181.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide?

The IUPAC name of (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide (CID 166824342) is (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide.

What is the SMILES notation for (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide?

The canonical SMILES for (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide is [H]/N=C/C(=C\N)C(=O)NCCS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)c(C)c1.

What is the InChIKey of (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide?

The InChIKey is LNWRLGWHCJBMBJ-RBZYFMTPSA-N. The full InChI is InChI=1S/C28H30N6O5S/c1-18-12-23(40(37,38)11-8-32-27(35)22(14-29)15-30)4-5-24(18)28(36)34-9-10-39-25-6-2-19(13-21(25)17-34)20-3-7-26(31)33-16-20/h2-7,12-16,29H,8-11,17,30H2,1H3,(H2,31,33)(H,32,35)/b22-15+,29-14+.

What are the key properties of (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide?

(E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide has a molecular weight of 562.65 g/mol, XLogP of 2.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-N-[2-[4-[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]sulfonylethyl]-2-methanimidoylprop-2-enamide is sourced from PubChem (CID 166824342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).