methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C36H33Br3N2O10 — CID 10930964

IUPACmethyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)c(Oc2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(Br)c2O)c(Br)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H33Br3N2O10/c1-47-33(43)28(40-35(45)49-19-21-9-5-3-6-10-21)16-23-14-26(38)32(27(39)15-23)51-30-18-24(13-25(37)31(30)42)17-29(34(44)48-2)41-36(46)50-20-22-11-7-4-8-12-22/h3-15,18,28-29,42H,16-17,19-20H2,1-2H3,(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKeySVEWMPFVPFPBJC-VMPREFPWSA-N
MW893.38 g/mol
LogP7.49
Rot. Bonds14

About methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10930964) has the molecular formula C36H33Br3N2O10 and a molecular weight of 893.38 g/mol. Its IUPAC name is methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10930964
Molecular FormulaC36H33Br3N2O10
Molecular Weight893.38 g/mol
Exact Mass889.97
IUPAC Namemethyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cc(Br)c(Oc2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(Br)c2O)c(Br)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H33Br3N2O10/c1-47-33(43)28(40-35(45)49-19-21-9-5-3-6-10-21)16-23-14-26(38)32(27(39)15-23)51-30-18-24(13-25(37)31(30)42)17-29(34(44)48-2)41-36(46)50-20-22-11-7-4-8-12-22/h3-15,18,28-29,42H,16-17,19-20H2,1-2H3,(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKeySVEWMPFVPFPBJC-VMPREFPWSA-N
XLogP7.49
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.38
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(3-bromo-2-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 171104092
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 10930964) is methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1cc(Br)c(Oc2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(Br)c2O)c(Br)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is SVEWMPFVPFPBJC-VMPREFPWSA-N. The full InChI is InChI=1S/C36H33Br3N2O10/c1-47-33(43)28(40-35(45)49-19-21-9-5-3-6-10-21)16-23-14-26(38)32(27(39)15-23)51-30-18-24(13-25(37)31(30)42)17-29(34(44)48-2)41-36(46)50-20-22-11-7-4-8-12-22/h3-15,18,28-29,42H,16-17,19-20H2,1-2H3,(H,40,45)(H,41,46)/t28-,29-/m0/s1.
What are the key properties of methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 893.38 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10930964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).