methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate

C36H39N7O3 — CID 134827846

IUPACmethyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C36H39N7O3/c1-46-36(45)34(37)20-27-18-28(21-42(23-30-10-2-6-14-38-30)24-31-11-3-7-15-39-31)35(44)29(19-27)22-43(25-32-12-4-8-16-40-32)26-33-13-5-9-17-41-33/h2-19,34,44H,20-26,37H2,1H3/t34-/m0/s1
InChIKeyUYWXFNYPDFXMSF-UMSFTDKQSA-N
MW617.75 g/mol
LogP4.42
Rot. Bonds15

About methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate

methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (PubChem CID 134827846) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
PubChem CID134827846
Molecular FormulaC36H39N7O3
Molecular Weight617.75 g/mol
Exact Mass617.31
IUPAC Namemethyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C36H39N7O3/c1-46-36(45)34(37)20-27-18-28(21-42(23-30-10-2-6-14-38-30)24-31-11-3-7-15-39-31)35(44)29(19-27)22-43(25-32-12-4-8-16-40-32)26-33-13-5-9-17-41-33/h2-19,34,44H,20-26,37H2,1H3/t34-/m0/s1
InChIKeyUYWXFNYPDFXMSF-UMSFTDKQSA-N
XLogP4.42
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (CID 134827846) is methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is COC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The InChIKey is UYWXFNYPDFXMSF-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-46-36(45)34(37)20-27-18-28(21-42(23-30-10-2-6-14-38-30)24-31-11-3-7-15-39-31)35(44)29(19-27)22-43(25-32-12-4-8-16-40-32)26-33-13-5-9-17-41-33/h2-19,34,44H,20-26,37H2,1H3/t34-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 617.75 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 134827846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).