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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate

C87H93N17O8 — CID 134827862

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-[[(E)-4-(dimethylamino)but-2-enoyl]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=C/CN(C)C)c1
InChIInChI=1S/C87H93N17O8/c1-100(2)43-21-32-81(105)97-70-31-20-22-65(50-70)85(109)99-79(48-63-44-66(51-101(55-71-23-4-12-34-88-71)56-72-24-5-13-35-89-72)83(107)67(45-63)52-102(57-73-25-6-14-36-90-73)58-74-26-7-15-37-91-74)86(110)96-42-33-82(106)98-80(87(111)112-3)49-64-46-68(53-103(59-75-27-8-16-38-92-75)60-76-28-9-17-39-93-76)84(108)69(47-64)54-104(61-77-29-10-18-40-94-77)62-78-30-11-19-41-95-78/h4-32,34-41,44-47,50,79-80,107-108H,33,42-43,48-49,51-62H2,1-3H3,(H,96,110)(H,97,105)(H,98,106)(H,99,109)/b32-21+/t79-,80-/m0/s1
InChIKeyZNZDXGQKIMJJDG-YFDDVDAUSA-N
MW1504.81 g/mol
LogP9.87
Rot. Bonds40

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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827862) has the molecular formula C87H93N17O8 and a molecular weight of 1504.81 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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827862
Molecular FormulaC87H93N17O8
Molecular Weight1504.81 g/mol
Exact Mass1503.74
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-[[(E)-4-(dimethylamino)but-2-enoyl]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=C/CN(C)C)c1
InChIInChI=1S/C87H93N17O8/c1-100(2)43-21-32-81(105)97-70-31-20-22-65(50-70)85(109)99-79(48-63-44-66(51-101(55-71-23-4-12-34-88-71)56-72-24-5-13-35-89-72)83(107)67(45-63)52-102(57-73-25-6-14-36-90-73)58-74-26-7-15-37-91-74)86(110)96-42-33-82(106)98-80(87(111)112-3)49-64-46-68(53-103(59-75-27-8-16-38-92-75)60-76-28-9-17-39-93-76)84(108)69(47-64)54-104(61-77-29-10-18-40-94-77)62-78-30-11-19-41-95-78/h4-32,34-41,44-47,50,79-80,107-108H,33,42-43,48-49,51-62H2,1-3H3,(H,96,110)(H,97,105)(H,98,106)(H,99,109)/b32-21+/t79-,80-/m0/s1
InChIKeyZNZDXGQKIMJJDG-YFDDVDAUSA-N
XLogP9.87
TPSA302.48 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.81
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[[(E)-4-(dimethylamino)but-2-enoyl]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-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
H-DpaTyr-OMe
CID 134827846
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
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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (CID 134827862) 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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]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=C/CN(C)C)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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is ZNZDXGQKIMJJDG-YFDDVDAUSA-N. The full InChI is InChI=1S/C87H93N17O8/c1-100(2)43-21-32-81(105)97-70-31-20-22-65(50-70)85(109)99-79(48-63-44-66(51-101(55-71-23-4-12-34-88-71)56-72-24-5-13-35-89-72)83(107)67(45-63)52-102(57-73-25-6-14-36-90-73)58-74-26-7-15-37-91-74)86(110)96-42-33-82(106)98-80(87(111)112-3)49-64-46-68(53-103(59-75-27-8-16-38-92-75)60-76-28-9-17-39-93-76)84(108)69(47-64)54-104(61-77-29-10-18-40-94-77)62-78-30-11-19-41-95-78/h4-32,34-41,44-47,50,79-80,107-108H,33,42-43,48-49,51-62H2,1-3H3,(H,96,110)(H,97,105)(H,98,106)(H,99,109)/b32-21+/t79-,80-/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-[[(E)-4-(dimethylamino)but-2-enoyl]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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1504.81 g/mol, XLogP of 9.87, 40 rotatable bonds, 6 hydrogen bond donors, and 21 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-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).