methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

C25H29BrClN3O6 — CID 24878759

IUPACmethyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(=O)c1cc(Br)ccc1NC(C)=O)C(C)C.Cl
InChIInChI=1S/C25H28BrN3O6.ClH/c1-14(2)21(23(32)28-20(25(34)35-4)12-16-8-6-5-7-9-16)29-24(33)22(31)18-13-17(26)10-11-19(18)27-15(3)30;/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,30)(H,28,32)(H,29,33);1H/t20-,21-;/m0./s1
InChIKeyXYEWMHDQMZLSBY-GUTACTQSSA-N
MW582.88 g/mol
LogP3.05
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride

methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 24878759) has the molecular formula C25H29BrClN3O6 and a molecular weight of 582.88 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID24878759
Molecular FormulaC25H29BrClN3O6
Molecular Weight582.88 g/mol
Exact Mass581.09
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(=O)c1cc(Br)ccc1NC(C)=O)C(C)C.Cl
InChIInChI=1S/C25H28BrN3O6.ClH/c1-14(2)21(23(32)28-20(25(34)35-4)12-16-8-6-5-7-9-16)29-24(33)22(31)18-13-17(26)10-11-19(18)27-15(3)30;/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,30)(H,28,32)(H,29,33);1H/t20-,21-;/m0./s1
InChIKeyXYEWMHDQMZLSBY-GUTACTQSSA-N
XLogP3.05
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.88
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (CID 24878759) is methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(=O)c1cc(Br)ccc1NC(C)=O)C(C)C.Cl.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is XYEWMHDQMZLSBY-GUTACTQSSA-N. The full InChI is InChI=1S/C25H28BrN3O6.ClH/c1-14(2)21(23(32)28-20(25(34)35-4)12-16-8-6-5-7-9-16)29-24(33)22(31)18-13-17(26)10-11-19(18)27-15(3)30;/h5-11,13-14,20-21H,12H2,1-4H3,(H,27,30)(H,28,32)(H,29,33);1H/t20-,21-;/m0./s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 582.88 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 24878759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).