methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate

C40H41N7O4 — CID 132534795

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C40H41N7O4/c1-50-38(48)36(21-34-23-41-27-44-34)42-24-32-19-12-20-33(46-32)25-43-37(39(49)51-2)22-35-26-47(28-45-35)40(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31/h3-20,23,26-28,36-37,42-43H,21-22,24-25H2,1-2H3,(H,41,44)/t36-,37-/m0/s1
InChIKeyYLMSAOUZAYGXJU-BCRBLDSWSA-N
MW683.81 g/mol
LogP4.59
Rot. Bonds16

About methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate (PubChem CID 132534795) has the molecular formula C40H41N7O4 and a molecular weight of 683.81 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate
PubChem CID132534795
Molecular FormulaC40H41N7O4
Molecular Weight683.81 g/mol
Exact Mass683.32
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1
InChIInChI=1S/C40H41N7O4/c1-50-38(48)36(21-34-23-41-27-44-34)42-24-32-19-12-20-33(46-32)25-43-37(39(49)51-2)22-35-26-47(28-45-35)40(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31/h3-20,23,26-28,36-37,42-43H,21-22,24-25H2,1-2H3,(H,41,44)/t36-,37-/m0/s1
InChIKeyYLMSAOUZAYGXJU-BCRBLDSWSA-N
XLogP4.59
TPSA136.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.81
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate (CID 132534795) is methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate is COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cccc(CN[C@@H](Cc2cnc[nH]2)C(=O)OC)n1.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate?
The InChIKey is YLMSAOUZAYGXJU-BCRBLDSWSA-N. The full InChI is InChI=1S/C40H41N7O4/c1-50-38(48)36(21-34-23-41-27-44-34)42-24-32-19-12-20-33(46-32)25-43-37(39(49)51-2)22-35-26-47(28-45-35)40(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31/h3-20,23,26-28,36-37,42-43H,21-22,24-25H2,1-2H3,(H,41,44)/t36-,37-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate has a molecular weight of 683.81 g/mol, XLogP of 4.59, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-[[6-[[[(2S)-1-methoxy-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]methyl]-2-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 132534795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).