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

C44H52N8O6 — CID 134827870

IUPACmethyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H52N8O6/c1-44(2,3)58-43(56)50-39(42(55)49-22-17-40(53)57-4)25-32-23-33(26-51(28-35-13-5-9-18-45-35)29-36-14-6-10-19-46-36)41(54)34(24-32)27-52(30-37-15-7-11-20-47-37)31-38-16-8-12-21-48-38/h5-16,18-21,23-24,39,54H,17,22,25-31H2,1-4H3,(H,49,55)(H,50,56)/t39-/m0/s1
InChIKeyXLZKHIIWWWJDOA-KDXMTYKHSA-N
MW788.95 g/mol
LogP5.49
Rot. Bonds19

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

methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 134827870) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID134827870
Molecular FormulaC44H52N8O6
Molecular Weight788.95 g/mol
Exact Mass788.40
IUPAC Namemethyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H52N8O6/c1-44(2,3)58-43(56)50-39(42(55)49-22-17-40(53)57-4)25-32-23-33(26-51(28-35-13-5-9-18-45-35)29-36-14-6-10-19-46-36)41(54)34(24-32)27-52(30-37-15-7-11-20-47-37)31-38-16-8-12-21-48-38/h5-16,18-21,23-24,39,54H,17,22,25-31H2,1-4H3,(H,49,55)(H,50,56)/t39-/m0/s1
InChIKeyXLZKHIIWWWJDOA-KDXMTYKHSA-N
XLogP5.49
TPSA172.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]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
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 134827870) is methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=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 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is XLZKHIIWWWJDOA-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H52N8O6/c1-44(2,3)58-43(56)50-39(42(55)49-22-17-40(53)57-4)25-32-23-33(26-51(28-35-13-5-9-18-45-35)29-36-14-6-10-19-46-36)41(54)34(24-32)27-52(30-37-15-7-11-20-47-37)31-38-16-8-12-21-48-38/h5-16,18-21,23-24,39,54H,17,22,25-31H2,1-4H3,(H,49,55)(H,50,56)/t39-/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 788.95 g/mol, XLogP of 5.49, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 134827870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).