1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

C32H49N5O5S — CID 89113879

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 89113879) has the molecular formula C32H49N5O5S and a molecular weight of 615.84 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• PubChem CID: 89113879
• Molecular Formula: C32H49N5O5S
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.35
• IUPAC Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• SMILES: CC(=O)CCCCCCCCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C32H49N5O5S/c1-24-22-27(36(4)31(33)40)23-25(2)28(24)16-21-43(41,42)37-19-17-32(18-20-37)30(39)34-29(35-32)15-13-11-9-7-5-6-8-10-12-14-26(3)38/h16,21-23H,5-15,17-20H2,1-4H3,(H2,33,40)(H,34,35,39)/b21-16+
• InChIKey: NKBVYCVJVYEDFZ-LTGZKZEYSA-N
• XLogP: 5.36
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.84
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 89113879) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

What is the SMILES notation for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is CC(=O)CCCCCCCCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1.

What is the InChIKey of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The InChIKey is NKBVYCVJVYEDFZ-LTGZKZEYSA-N. The full InChI is InChI=1S/C32H49N5O5S/c1-24-22-27(36(4)31(33)40)23-25(2)28(24)16-21-43(41,42)37-19-17-32(18-20-37)30(39)34-29(35-32)15-13-11-9-7-5-6-8-10-12-14-26(3)38/h16,21-23H,5-15,17-20H2,1-4H3,(H2,33,40)(H,34,35,39)/b21-16+.

What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 615.84 g/mol, XLogP of 5.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(12-oxotridecyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 89113879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).