methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate

C36H38N8O4 — CID 102441103

IUPACmethyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc(CN(CCc2c[nH]c3ccccc23)Cc2cn([C@@H](Cc3ccccc3)C(=O)OC)nn2)nn1
InChIInChI=1S/C36H38N8O4/c1-47-35(45)33(19-26-11-5-3-6-12-26)43-24-29(38-40-43)22-42(18-17-28-21-37-32-16-10-9-15-31(28)32)23-30-25-44(41-39-30)34(36(46)48-2)20-27-13-7-4-8-14-27/h3-16,21,24-25,33-34,37H,17-20,22-23H2,1-2H3/t33-,34-/m0/s1
InChIKeyFHBIIEGBARQNCO-HEVIKAOCSA-N
MW646.75 g/mol
LogP4.51
Rot. Bonds15

About methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate

methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 102441103) has the molecular formula C36H38N8O4 and a molecular weight of 646.75 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
PubChem CID102441103
Molecular FormulaC36H38N8O4
Molecular Weight646.75 g/mol
Exact Mass646.30
IUPAC Namemethyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc(CN(CCc2c[nH]c3ccccc23)Cc2cn([C@@H](Cc3ccccc3)C(=O)OC)nn2)nn1
InChIInChI=1S/C36H38N8O4/c1-47-35(45)33(19-26-11-5-3-6-12-26)43-24-29(38-40-43)22-42(18-17-28-21-37-32-16-10-9-15-31(28)32)23-30-25-44(41-39-30)34(36(46)48-2)20-27-13-7-4-8-14-27/h3-16,21,24-25,33-34,37H,17-20,22-23H2,1-2H3/t33-,34-/m0/s1
InChIKeyFHBIIEGBARQNCO-HEVIKAOCSA-N
XLogP4.51
TPSA133.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
[1-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl 9-oxo-10H-acridine-4-carboxylate
CID 155927580
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
CID 58170676
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
2-(1H-indol-3-yl)-N,N-bis[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 101188499
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]propanoate
CID 71216718
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate (CID 102441103) is methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1cc(CN(CCc2c[nH]c3ccccc23)Cc2cn([C@@H](Cc3ccccc3)C(=O)OC)nn2)nn1.
What is the InChIKey of methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate?
The InChIKey is FHBIIEGBARQNCO-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H38N8O4/c1-47-35(45)33(19-26-11-5-3-6-12-26)43-24-29(38-40-43)22-42(18-17-28-21-37-32-16-10-9-15-31(28)32)23-30-25-44(41-39-30)34(36(46)48-2)20-27-13-7-4-8-14-27/h3-16,21,24-25,33-34,37H,17-20,22-23H2,1-2H3/t33-,34-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate?
methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 646.75 g/mol, XLogP of 4.51, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[[2-(1H-indol-3-yl)ethyl-[[1-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 102441103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).