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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate

C79H87N15O8 — CID 134827820

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-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C79H87N15O8/c1-79(2,3)102-78(100)90-71(43-57-39-59(45-91(49-63-21-5-13-30-80-63)50-64-22-6-14-31-81-64)74(96)60(40-57)46-92(51-65-23-7-15-32-82-65)52-66-24-8-16-33-83-66)76(98)88-38-29-73(95)89-72(77(99)101-4)44-58-41-61(47-93(53-67-25-9-17-34-84-67)54-68-26-10-18-35-85-68)75(97)62(42-58)48-94(55-69-27-11-19-36-86-69)56-70-28-12-20-37-87-70/h5-28,30-37,39-42,71-72,96-97H,29,38,43-56H2,1-4H3,(H,88,98)(H,89,95)(H,90,100)/t71-,72-/m0/s1
InChIKeyBCMQDLGNWDCQSE-TVMORXBRSA-N
MW1374.66 g/mol
LogP9.91
Rot. Bonds35

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827820) has the molecular formula C79H87N15O8 and a molecular weight of 1374.66 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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827820
Molecular FormulaC79H87N15O8
Molecular Weight1374.66 g/mol
Exact Mass1373.69
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-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C
InChIInChI=1S/C79H87N15O8/c1-79(2,3)102-78(100)90-71(43-57-39-59(45-91(49-63-21-5-13-30-80-63)50-64-22-6-14-31-81-64)74(96)60(40-57)46-92(51-65-23-7-15-32-82-65)52-66-24-8-16-33-83-66)76(98)88-38-29-73(95)89-72(77(99)101-4)44-58-41-61(47-93(53-67-25-9-17-34-84-67)54-68-26-10-18-35-85-68)75(97)62(42-58)48-94(55-69-27-11-19-36-86-69)56-70-28-12-20-37-87-70/h5-28,30-37,39-42,71-72,96-97H,29,38,43-56H2,1-4H3,(H,88,98)(H,89,95)(H,90,100)/t71-,72-/m0/s1
InChIKeyBCMQDLGNWDCQSE-TVMORXBRSA-N
XLogP9.91
TPSA279.37 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001374.66
LogP ≤ 59.91
H-Bond Donors ≤ 55
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-[(2-methylpropan-2-yl)oxycarbonylamino]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
3-(2-Bromo-2,2-difluoroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827857
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; nickel(4+); 2-(2-pyridyl)pyridine
CID 86576182
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-(2-pyridyl)pyridine; zinc(4+)
CID 86576216
Methyl 3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propan-oate
CID 86727955
3-(3,5-Bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl) propanoic acid
CID 86727956
Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-2-[(2-amino-3-pyridin-4-ylpropanoyl)-methylamino]-N,3-dimethylbutanamide;(2S)-N-[1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide;tert-butyl N-[1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-methylphenyl)-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157545553
Boc-DpaTyr-betaAla-OH
CID 134827789

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate (CID 134827820) 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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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)OC(C)(C)C.
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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is BCMQDLGNWDCQSE-TVMORXBRSA-N. The full InChI is InChI=1S/C79H87N15O8/c1-79(2,3)102-78(100)90-71(43-57-39-59(45-91(49-63-21-5-13-30-80-63)50-64-22-6-14-31-81-64)74(96)60(40-57)46-92(51-65-23-7-15-32-82-65)52-66-24-8-16-33-83-66)76(98)88-38-29-73(95)89-72(77(99)101-4)44-58-41-61(47-93(53-67-25-9-17-34-84-67)54-68-26-10-18-35-85-68)75(97)62(42-58)48-94(55-69-27-11-19-36-86-69)56-70-28-12-20-37-87-70/h5-28,30-37,39-42,71-72,96-97H,29,38,43-56H2,1-4H3,(H,88,98)(H,89,95)(H,90,100)/t71-,72-/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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1374.66 g/mol, XLogP of 9.91, 35 rotatable bonds, 5 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).