tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate

C36H46BrN5O7 — CID 122552217

IUPACtert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3cc(=O)[nH]n3C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C36H46BrN5O7/c1-35(2,3)48-33(46)38-21-23-7-11-25(12-8-23)31(44)40-28(19-22-9-15-26(37)16-10-22)32(45)39-27-17-13-24(14-18-27)29-20-30(43)41-42(29)34(47)49-36(4,5)6/h9-10,13-18,20,23,25,28H,7-8,11-12,19,21H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,41,43)
InChIKeyKJCQGQWVJIQLFK-UHFFFAOYSA-N
MW740.70 g/mol
LogP6.39
Rot. Bonds9

About tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate

tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate (PubChem CID 122552217) has the molecular formula C36H46BrN5O7 and a molecular weight of 740.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
PubChem CID122552217
Molecular FormulaC36H46BrN5O7
Molecular Weight740.70 g/mol
Exact Mass739.26
IUPAC Nametert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3cc(=O)[nH]n3C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C36H46BrN5O7/c1-35(2,3)48-33(46)38-21-23-7-11-25(12-8-23)31(44)40-28(19-22-9-15-26(37)16-10-22)32(45)39-27-17-13-24(14-18-27)29-20-30(43)41-42(29)34(47)49-36(4,5)6/h9-10,13-18,20,23,25,28H,7-8,11-12,19,21H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,41,43)
InChIKeyKJCQGQWVJIQLFK-UHFFFAOYSA-N
XLogP6.39
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.70
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate (CID 122552217) is tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)NC(Cc2ccc(Br)cc2)C(=O)Nc2ccc(-c3cc(=O)[nH]n3C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate?
The InChIKey is KJCQGQWVJIQLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BrN5O7/c1-35(2,3)48-33(46)38-21-23-7-11-25(12-8-23)31(44)40-28(19-22-9-15-26(37)16-10-22)32(45)39-27-17-13-24(14-18-27)29-20-30(43)41-42(29)34(47)49-36(4,5)6/h9-10,13-18,20,23,25,28H,7-8,11-12,19,21H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,41,43).
What are the key properties of tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate?
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate has a molecular weight of 740.70 g/mol, XLogP of 6.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate is sourced from PubChem (CID 122552217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).