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

C30H39N5O4S — CID 66816914

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-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-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 66816914) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-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-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• PubChem CID: 66816914
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCc1ccccc1)NC2=O
• InChI: InChI=1S/C30H39N5O4S/c1-22-20-25(34(3)29(31)37)21-23(2)26(22)14-19-40(38,39)35-17-15-30(16-18-35)28(36)32-27(33-30)13-9-5-8-12-24-10-6-4-7-11-24/h4,6-7,10-11,14,19-21H,5,8-9,12-13,15-18H2,1-3H3,(H2,31,37)(H,32,33,36)/b19-14+
• InChIKey: ICDAGPFYHUTDOX-XMHGGMMESA-N
• XLogP: 4.28
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5-phenylpentyl)-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-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 66816914) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-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-(5-phenylpentyl)-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-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(CCCCCc1ccccc1)NC2=O.

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

The InChIKey is ICDAGPFYHUTDOX-XMHGGMMESA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-22-20-25(34(3)29(31)37)21-23(2)26(22)14-19-40(38,39)35-17-15-30(16-18-35)28(36)32-27(33-30)13-9-5-8-12-24-10-6-4-7-11-24/h4,6-7,10-11,14,19-21H,5,8-9,12-13,15-18H2,1-3H3,(H2,31,37)(H,32,33,36)/b19-14+.

What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-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-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 565.74 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-phenylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 66816914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).