methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H28BrClN2O5 — CID 142645775

IUPACmethyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2-c2cc(Br)ccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H28BrClN2O5/c1-28(2,3)37-27(35)32-24(26(34)36-4)15-17-9-12-19(13-10-17)31-25(33)21-8-6-5-7-20(21)22-16-18(29)11-14-23(22)30/h5-14,16,24H,15H2,1-4H3,(H,31,33)(H,32,35)/t24-/m0/s1
InChIKeyIWZKUIRPTKMEGY-DEOSSOPVSA-N
MW587.90 g/mol
LogP6.63
Rot. Bonds7

About methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142645775) has the molecular formula C28H28BrClN2O5 and a molecular weight of 587.90 g/mol. Its IUPAC name is methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID142645775
Molecular FormulaC28H28BrClN2O5
Molecular Weight587.90 g/mol
Exact Mass586.09
IUPAC Namemethyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2-c2cc(Br)ccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H28BrClN2O5/c1-28(2,3)37-27(35)32-24(26(34)36-4)15-17-9-12-19(13-10-17)31-25(33)21-8-6-5-7-20(21)22-16-18(29)11-14-23(22)30/h5-14,16,24H,15H2,1-4H3,(H,31,33)(H,32,35)/t24-/m0/s1
InChIKeyIWZKUIRPTKMEGY-DEOSSOPVSA-N
XLogP6.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142645775) is methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2-c2cc(Br)ccc2Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IWZKUIRPTKMEGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28BrClN2O5/c1-28(2,3)37-27(35)32-24(26(34)36-4)15-17-9-12-19(13-10-17)31-25(33)21-8-6-5-7-20(21)22-16-18(29)11-14-23(22)30/h5-14,16,24H,15H2,1-4H3,(H,31,33)(H,32,35)/t24-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 587.90 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[[2-(5-bromo-2-chlorophenyl)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142645775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).