methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate

C23H25Br2ClN2O5 — CID 45076880

IUPACmethyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N[C@H](Cc1ccccc1)C(=O)OC)C(Cl)(Br)Br
InChIInChI=1S/C23H25Br2ClN2O5/c1-32-21(30)17(13-15-9-5-3-6-10-15)27-19(23(24,25)26)20(29)28-18(22(31)33-2)14-16-11-7-4-8-12-16/h3-12,17-19,27H,13-14H2,1-2H3,(H,28,29)/t17-,18-,19-/m1/s1
InChIKeyQJRGGRSVIVTWNK-GUDVDZBRSA-N
MW604.72 g/mol
LogP3.31
Rot. Bonds11

About methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate (PubChem CID 45076880) has the molecular formula C23H25Br2ClN2O5 and a molecular weight of 604.72 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate
PubChem CID45076880
Molecular FormulaC23H25Br2ClN2O5
Molecular Weight604.72 g/mol
Exact Mass601.98
IUPAC Namemethyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N[C@H](Cc1ccccc1)C(=O)OC)C(Cl)(Br)Br
InChIInChI=1S/C23H25Br2ClN2O5/c1-32-21(30)17(13-15-9-5-3-6-10-15)27-19(23(24,25)26)20(29)28-18(22(31)33-2)14-16-11-7-4-8-12-16/h3-12,17-19,27H,13-14H2,1-2H3,(H,28,29)/t17-,18-,19-/m1/s1
InChIKeyQJRGGRSVIVTWNK-GUDVDZBRSA-N
XLogP3.31
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
CID 88626910
CID 88626910
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate (CID 45076880) is methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N[C@H](Cc1ccccc1)C(=O)OC)C(Cl)(Br)Br.
What is the InChIKey of methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate?
The InChIKey is QJRGGRSVIVTWNK-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H25Br2ClN2O5/c1-32-21(30)17(13-15-9-5-3-6-10-15)27-19(23(24,25)26)20(29)28-18(22(31)33-2)14-16-11-7-4-8-12-16/h3-12,17-19,27H,13-14H2,1-2H3,(H,28,29)/t17-,18-,19-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate has a molecular weight of 604.72 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-1,1-dibromo-1-chloro-3-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-phenylpropanoate is sourced from PubChem (CID 45076880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).