tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C30H37Cl2N5O6S — CID 91492286

About tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 91492286) has the molecular formula C30H37Cl2N5O6S and a molecular weight of 666.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 91492286
• Molecular Formula: C30H37Cl2N5O6S
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.18
• IUPAC Name: tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
• SMILES: Cc1c(Cl)ccc(S(=O)(=O)C=CCNCC(=O)NCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)OC(C)(C)C)cc2)c1Cl
• InChI: InChI=1S/C30H37Cl2N5O6S/c1-20-23(31)11-12-24(27(20)32)44(41,42)16-6-13-33-17-25(38)35-18-26(39)36(5)19-21-7-9-22(10-8-21)28-34-14-15-37(28)29(40)43-30(2,3)4/h6-12,16,33H,13-15,17-19H2,1-5H3,(H,35,38)
• InChIKey: WVQZVVSODCAWJO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 137.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 91492286) is tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is Cc1c(Cl)ccc(S(=O)(=O)C=CCNCC(=O)NCC(=O)N(C)Cc2ccc(C3=NCCN3C(=O)OC(C)(C)C)cc2)c1Cl.

What is the InChIKey of tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is WVQZVVSODCAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O6S/c1-20-23(31)11-12-24(27(20)32)44(41,42)16-6-13-33-17-25(38)35-18-26(39)36(5)19-21-7-9-22(10-8-21)28-34-14-15-37(28)29(40)43-30(2,3)4/h6-12,16,33H,13-15,17-19H2,1-5H3,(H,35,38).

What are the key properties of tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 666.63 g/mol, XLogP of 3.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[[2-[[2-[3-(2,4-dichloro-3-methylphenyl)sulfonylprop-2-enylamino]acetyl]amino]acetyl]-methylamino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 91492286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).