methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate

C83H83BrF2N16O8 — CID 134827857

IUPACmethyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)c1cccc(NC(=O)C(F)(F)Br)c1
InChIInChI=1S/C83H83BrF2N16O8/c1-110-81(108)75(44-59-41-63(48-101(54-70-24-6-14-34-91-70)55-71-25-7-15-35-92-71)78(105)64(42-59)49-102(56-72-26-8-16-36-93-72)57-73-27-9-17-37-94-73)97-76(103)29-38-95-80(107)74(98-79(106)60-19-18-28-65(45-60)96-82(109)83(84,85)86)43-58-39-61(46-99(50-66-20-2-10-30-87-66)51-67-21-3-11-31-88-67)77(104)62(40-58)47-100(52-68-22-4-12-32-89-68)53-69-23-5-13-33-90-69/h2-28,30-37,39-42,45,74-75,104-105H,29,38,43-44,46-57H2,1H3,(H,95,107)(H,96,109)(H,97,103)(H,98,106)/t74-,75-/m0/s1
InChIKeyUPSLLTJTAZRFPX-TWONTIFPSA-N
MW1550.58 g/mol
LogP10.74
Rot. Bonds38

About methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate

methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827857) has the molecular formula C83H83BrF2N16O8 and a molecular weight of 1550.58 g/mol. Its IUPAC name is methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827857
Molecular FormulaC83H83BrF2N16O8
Molecular Weight1550.58 g/mol
Exact Mass1548.57
IUPAC Namemethyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)c1cccc(NC(=O)C(F)(F)Br)c1
InChIInChI=1S/C83H83BrF2N16O8/c1-110-81(108)75(44-59-41-63(48-101(54-70-24-6-14-34-91-70)55-71-25-7-15-35-92-71)78(105)64(42-59)49-102(56-72-26-8-16-36-93-72)57-73-27-9-17-37-94-73)97-76(103)29-38-95-80(107)74(98-79(106)60-19-18-28-65(45-60)96-82(109)83(84,85)86)43-58-39-61(46-99(50-66-20-2-10-30-87-66)51-67-21-3-11-31-88-67)77(104)62(40-58)47-100(52-68-22-4-12-32-89-68)53-69-23-5-13-33-90-69/h2-28,30-37,39-42,45,74-75,104-105H,29,38,43-44,46-57H2,1H3,(H,95,107)(H,96,109)(H,97,103)(H,98,106)/t74-,75-/m0/s1
InChIKeyUPSLLTJTAZRFPX-TWONTIFPSA-N
XLogP10.74
TPSA299.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001550.58
LogP ≤ 510.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate with MolForge

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Related Compounds

3-(2-Chloro-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827781
3-(2-Chloro-2-fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827824
3-(2-Fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827835
Boc-DpaTyr-OMe
CID 101404435
N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxamide;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carbonyl]amino]propanoate;6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyridine-2-carboxylic acid;hydrochloride
CID 158899878
tert-butyl N-[(3R)-4,4-difluoro-1-[[3-[[4-(4-hydroxyphenyl)pyridine-2-carbonyl]amino]-5-(6-methyl-3-pyridinyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 167136794
Boc-DpaTyr-betaAla-OH
CID 134827789
3-(2-Chloroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827803
3-(2-Bromo-2-chloroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827816
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820
3-(2,2-Dichloroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827840
H-DpaTyr-betaAla-DpaTyr-OMe
CID 134827851

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (CID 134827857) is methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is COC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)c1cccc(NC(=O)C(F)(F)Br)c1.
What is the InChIKey of methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is UPSLLTJTAZRFPX-TWONTIFPSA-N. The full InChI is InChI=1S/C83H83BrF2N16O8/c1-110-81(108)75(44-59-41-63(48-101(54-70-24-6-14-34-91-70)55-71-25-7-15-35-92-71)78(105)64(42-59)49-102(56-72-26-8-16-36-93-72)57-73-27-9-17-37-94-73)97-76(103)29-38-95-80(107)74(98-79(106)60-19-18-28-65(45-60)96-82(109)83(84,85)86)43-58-39-61(46-99(50-66-20-2-10-30-87-66)51-67-21-3-11-31-88-67)77(104)62(40-58)47-100(52-68-22-4-12-32-89-68)53-69-23-5-13-33-90-69/h2-28,30-37,39-42,45,74-75,104-105H,29,38,43-44,46-57H2,1H3,(H,95,107)(H,96,109)(H,97,103)(H,98,106)/t74-,75-/m0/s1.
What are the key properties of methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1550.58 g/mol, XLogP of 10.74, 38 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[3-[(2-bromo-2,2-difluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).