tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

C28H35Cl3N4O5S — CID 91298291

IUPACtert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C28H35Cl3N4O5S/c1-28(2,3)40-27(37)35-17-15-32-26(35)20-11-9-19(10-12-20)18-33(4)23(36)8-6-7-16-34(5)41(38,39)22-14-13-21(29)24(30)25(22)31/h9-14H,6-8,15-18H2,1-5H3
InChIKeyNGCAMMICXIXOLJ-UHFFFAOYSA-N
MW646.04 g/mol
LogP6.09
Rot. Bonds10

About tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 91298291) has the molecular formula C28H35Cl3N4O5S and a molecular weight of 646.04 g/mol. Its IUPAC name is tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
PubChem CID91298291
Molecular FormulaC28H35Cl3N4O5S
Molecular Weight646.04 g/mol
Exact Mass644.14
IUPAC Nametert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
SMILESCN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C28H35Cl3N4O5S/c1-28(2,3)40-27(37)35-17-15-32-26(35)20-11-9-19(10-12-20)18-33(4)23(36)8-6-7-16-34(5)41(38,39)22-14-13-21(29)24(30)25(22)31/h9-14H,6-8,15-18H2,1-5H3
InChIKeyNGCAMMICXIXOLJ-UHFFFAOYSA-N
XLogP6.09
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.04
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 91298291) is tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(Cc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)C(=O)CCCCN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is NGCAMMICXIXOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl3N4O5S/c1-28(2,3)40-27(37)35-17-15-32-26(35)20-11-9-19(10-12-20)18-33(4)23(36)8-6-7-16-34(5)41(38,39)22-14-13-21(29)24(30)25(22)31/h9-14H,6-8,15-18H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 646.04 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[methyl-[5-[methyl-(2,3,4-trichlorophenyl)sulfonylamino]pentanoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 91298291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).