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

C74H79N15O6 — CID 134827851

IUPACmethyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C74H79N15O6/c1-95-74(94)69(41-55-38-58(44-88(50-64-22-6-14-31-80-64)51-65-23-7-15-32-81-65)72(92)59(39-55)45-89(52-66-24-8-16-33-82-66)53-67-25-9-17-34-83-67)85-70(90)26-35-84-73(93)68(75)40-54-36-56(42-86(46-60-18-2-10-27-76-60)47-61-19-3-11-28-77-61)71(91)57(37-54)43-87(48-62-20-4-12-29-78-62)49-63-21-5-13-30-79-63/h2-25,27-34,36-39,68-69,91-92H,26,35,40-53,75H2,1H3,(H,84,93)(H,85,90)/t68-,69-/m0/s1
InChIKeyIQOMIIYHOOMHMB-NNAPYRDBSA-N
MW1274.54 g/mol
LogP8.34
Rot. Bonds34

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

methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (PubChem CID 134827851) has the molecular formula C74H79N15O6 and a molecular weight of 1274.54 g/mol. Its IUPAC name is methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
PubChem CID134827851
Molecular FormulaC74H79N15O6
Molecular Weight1274.54 g/mol
Exact Mass1273.63
IUPAC Namemethyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C74H79N15O6/c1-95-74(94)69(41-55-38-58(44-88(50-64-22-6-14-31-80-64)51-65-23-7-15-32-81-65)72(92)59(39-55)45-89(52-66-24-8-16-33-82-66)53-67-25-9-17-34-83-67)85-70(90)26-35-84-73(93)68(75)40-54-36-56(42-86(46-60-18-2-10-27-76-60)47-61-19-3-11-28-77-61)71(91)57(37-54)43-87(48-62-20-4-12-29-78-62)49-63-21-5-13-30-79-63/h2-25,27-34,36-39,68-69,91-92H,26,35,40-53,75H2,1H3,(H,84,93)(H,85,90)/t68-,69-/m0/s1
InChIKeyIQOMIIYHOOMHMB-NNAPYRDBSA-N
XLogP8.34
TPSA267.06 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.54
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]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
Boc-DpaTyr-betaAla-OH
CID 134827789
3-(2-Chloroacetamido)benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827803

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (CID 134827851) is methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is COC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCNC(=O)[C@@H](N)Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The InChIKey is IQOMIIYHOOMHMB-NNAPYRDBSA-N. The full InChI is InChI=1S/C74H79N15O6/c1-95-74(94)69(41-55-38-58(44-88(50-64-22-6-14-31-80-64)51-65-23-7-15-32-81-65)72(92)59(39-55)45-89(52-66-24-8-16-33-82-66)53-67-25-9-17-34-83-67)85-70(90)26-35-84-73(93)68(75)40-54-36-56(42-86(46-60-18-2-10-27-76-60)47-61-19-3-11-28-77-61)71(91)57(37-54)43-87(48-62-20-4-12-29-78-62)49-63-21-5-13-30-79-63/h2-25,27-34,36-39,68-69,91-92H,26,35,40-53,75H2,1H3,(H,84,93)(H,85,90)/t68-,69-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 1274.54 g/mol, XLogP of 8.34, 34 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[[(2S)-2-amino-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoyl]amino]propanoylamino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 134827851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).