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

C83H85FN16O8 — CID 134827835

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-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)CF)c1
InChIInChI=1S/C83H85FN16O8/c1-108-83(107)76(44-60-41-64(49-99(55-71-24-6-14-34-89-71)56-72-25-7-15-35-90-72)80(104)65(42-60)50-100(57-73-26-8-16-36-91-73)58-74-27-9-17-37-92-74)95-77(101)29-38-93-82(106)75(96-81(105)61-19-18-28-66(45-61)94-78(102)46-84)43-59-39-62(47-97(51-67-20-2-10-30-85-67)52-68-21-3-11-31-86-68)79(103)63(40-59)48-98(53-69-22-4-12-32-87-69)54-70-23-5-13-33-88-70/h2-28,30-37,39-42,45,75-76,103-104H,29,38,43-44,46-58H2,1H3,(H,93,106)(H,94,102)(H,95,101)(H,96,105)/t75-,76-/m0/s1
InChIKeyCZDSTFKISQYTOJ-KAUZTFBMSA-N
MW1453.69 g/mol
LogP9.72
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-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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827835) has the molecular formula C83H85FN16O8 and a molecular weight of 1453.69 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-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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827835
Molecular FormulaC83H85FN16O8
Molecular Weight1453.69 g/mol
Exact Mass1452.67
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-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)CF)c1
InChIInChI=1S/C83H85FN16O8/c1-108-83(107)76(44-60-41-64(49-99(55-71-24-6-14-34-89-71)56-72-25-7-15-35-90-72)80(104)65(42-60)50-100(57-73-26-8-16-36-91-73)58-74-27-9-17-37-92-74)95-77(101)29-38-93-82(106)75(96-81(105)61-19-18-28-66(45-61)94-78(102)46-84)43-59-39-62(47-97(51-67-20-2-10-30-85-67)52-68-21-3-11-31-86-68)79(103)63(40-59)48-98(53-69-22-4-12-32-87-69)54-70-23-5-13-33-88-70/h2-28,30-37,39-42,45,75-76,103-104H,29,38,43-44,46-58H2,1H3,(H,93,106)(H,94,102)(H,95,101)(H,96,105)/t75-,76-/m0/s1
InChIKeyCZDSTFKISQYTOJ-KAUZTFBMSA-N
XLogP9.72
TPSA299.24 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.69
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-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-Chloro-2-fluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827824
3-(2-Bromo-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827857
Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
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
N-[3-[(3-amino-4,4-difluoropiperidin-1-yl)methyl]-5-(6-methyl-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)pyridine-2-carboxamide
CID 164543661
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
N-[3-[[(3R)-3-amino-4,4-difluoropiperidin-1-yl]methyl]-5-(6-methyl-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)pyridine-2-carboxamide
CID 167136795
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

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-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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (CID 134827835) 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-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-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-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)CF)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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is CZDSTFKISQYTOJ-KAUZTFBMSA-N. The full InChI is InChI=1S/C83H85FN16O8/c1-108-83(107)76(44-60-41-64(49-99(55-71-24-6-14-34-89-71)56-72-25-7-15-35-90-72)80(104)65(42-60)50-100(57-73-26-8-16-36-91-73)58-74-27-9-17-37-92-74)95-77(101)29-38-93-82(106)75(96-81(105)61-19-18-28-66(45-61)94-78(102)46-84)43-59-39-62(47-97(51-67-20-2-10-30-85-67)52-68-21-3-11-31-86-68)79(103)63(40-59)48-98(53-69-22-4-12-32-87-69)54-70-23-5-13-33-88-70/h2-28,30-37,39-42,45,75-76,103-104H,29,38,43-44,46-58H2,1H3,(H,93,106)(H,94,102)(H,95,101)(H,96,105)/t75-,76-/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-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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1453.69 g/mol, XLogP of 9.72, 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-fluoroacetyl)amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).