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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate

C83H84ClFN16O8 — CID 134827824

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-chloro-2-fluoroacetyl)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)Cl)c1
InChIInChI=1S/C83H84ClFN16O8/c1-109-83(108)75(44-59-41-63(48-100(54-70-24-6-14-34-90-70)55-71-25-7-15-35-91-71)78(104)64(42-59)49-101(56-72-26-8-16-36-92-72)57-73-27-9-17-37-93-73)96-76(102)29-38-94-81(106)74(97-80(105)60-19-18-28-65(45-60)95-82(107)79(84)85)43-58-39-61(46-98(50-66-20-2-10-30-86-66)51-67-21-3-11-31-87-67)77(103)62(40-58)47-99(52-68-22-4-12-32-88-68)53-69-23-5-13-33-89-69/h2-28,30-37,39-42,45,74-75,79,103-104H,29,38,43-44,46-57H2,1H3,(H,94,106)(H,95,107)(H,96,102)(H,97,105)/t74-,75-,79?/m0/s1
InChIKeyYQUGTWUZSYAGJR-UMPTZGKYSA-N
MW1488.14 g/mol
LogP10.29
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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827824) has the molecular formula C83H84ClFN16O8 and a molecular weight of 1488.14 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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827824
Molecular FormulaC83H84ClFN16O8
Molecular Weight1488.14 g/mol
Exact Mass1486.63
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-chloro-2-fluoroacetyl)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)Cl)c1
InChIInChI=1S/C83H84ClFN16O8/c1-109-83(108)75(44-59-41-63(48-100(54-70-24-6-14-34-90-70)55-71-25-7-15-35-91-71)78(104)64(42-59)49-101(56-72-26-8-16-36-92-72)57-73-27-9-17-37-93-73)96-76(102)29-38-94-81(106)74(97-80(105)60-19-18-28-65(45-60)95-82(107)79(84)85)43-58-39-61(46-98(50-66-20-2-10-30-86-66)51-67-21-3-11-31-87-67)77(103)62(40-58)47-99(52-68-22-4-12-32-88-68)53-69-23-5-13-33-89-69/h2-28,30-37,39-42,45,74-75,79,103-104H,29,38,43-44,46-57H2,1H3,(H,94,106)(H,95,107)(H,96,102)(H,97,105)/t74-,75-,79?/m0/s1
InChIKeyYQUGTWUZSYAGJR-UMPTZGKYSA-N
XLogP10.29
TPSA299.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001488.14
LogP ≤ 510.29
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-chloro-2-fluoroacetyl)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-Fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827835
3-(2-Bromo-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827857
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-aminochloranuidylpropanoate;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
CID 158275266
3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-[[4-piperidin-1-yl-2-[4-[3-[3-(trifluoromethyl)phenyl]propanoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 161222213
3-N-(2-chloroethyl)-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-N-methyl-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide;3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
CID 161989943
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

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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (CID 134827824) 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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)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)Cl)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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is YQUGTWUZSYAGJR-UMPTZGKYSA-N. The full InChI is InChI=1S/C83H84ClFN16O8/c1-109-83(108)75(44-59-41-63(48-100(54-70-24-6-14-34-90-70)55-71-25-7-15-35-91-71)78(104)64(42-59)49-101(56-72-26-8-16-36-92-72)57-73-27-9-17-37-93-73)96-76(102)29-38-94-81(106)74(97-80(105)60-19-18-28-65(45-60)95-82(107)79(84)85)43-58-39-61(46-98(50-66-20-2-10-30-86-66)51-67-21-3-11-31-87-67)77(103)62(40-58)47-99(52-68-22-4-12-32-88-68)53-69-23-5-13-33-89-69/h2-28,30-37,39-42,45,74-75,79,103-104H,29,38,43-44,46-57H2,1H3,(H,94,106)(H,95,107)(H,96,102)(H,97,105)/t74-,75-,79?/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-chloro-2-fluoroacetyl)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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1488.14 g/mol, XLogP of 10.29, 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-chloro-2-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).