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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate

C82H85ClN16O9S — CID 134827854

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-(chloromethylsulfonylamino)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(NS(=O)(=O)CCl)c1
InChIInChI=1S/C82H85ClN16O9S/c1-108-82(105)76(44-60-41-64(48-98(54-71-24-6-14-34-88-71)55-72-25-7-15-35-89-72)79(102)65(42-60)49-99(56-73-26-8-16-36-90-73)57-74-27-9-17-37-91-74)93-77(100)29-38-92-81(104)75(94-80(103)61-19-18-28-66(45-61)95-109(106,107)58-83)43-59-39-62(46-96(50-67-20-2-10-30-84-67)51-68-21-3-11-31-85-68)78(101)63(40-59)47-97(52-69-22-4-12-32-86-69)53-70-23-5-13-33-87-70/h2-28,30-37,39-42,45,75-76,95,101-102H,29,38,43-44,46-58H2,1H3,(H,92,104)(H,93,100)(H,94,103)/t75-,76-/m0/s1
InChIKeyLBPZECMZLHMMBM-KAUZTFBMSA-N
MW1506.20 g/mol
LogP9.75
Rot. Bonds39

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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (PubChem CID 134827854) has the molecular formula C82H85ClN16O9S and a molecular weight of 1506.20 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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate
PubChem CID134827854
Molecular FormulaC82H85ClN16O9S
Molecular Weight1506.20 g/mol
Exact Mass1504.61
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-(chloromethylsulfonylamino)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(NS(=O)(=O)CCl)c1
InChIInChI=1S/C82H85ClN16O9S/c1-108-82(105)76(44-60-41-64(48-98(54-71-24-6-14-34-88-71)55-72-25-7-15-35-89-72)79(102)65(42-60)49-99(56-73-26-8-16-36-90-73)57-74-27-9-17-37-91-74)93-77(100)29-38-92-81(104)75(94-80(103)61-19-18-28-66(45-61)95-109(106,107)58-83)43-59-39-62(46-96(50-67-20-2-10-30-84-67)51-68-21-3-11-31-85-68)78(101)63(40-59)47-97(52-69-22-4-12-32-86-69)53-70-23-5-13-33-87-70/h2-28,30-37,39-42,45,75-76,95,101-102H,29,38,43-44,46-58H2,1H3,(H,92,104)(H,93,100)(H,94,103)/t75-,76-/m0/s1
InChIKeyLBPZECMZLHMMBM-KAUZTFBMSA-N
XLogP9.75
TPSA316.31 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.20
LogP ≤ 59.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid;3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]-4-methylsulfonylpiperazine-2-carboxylic acid;3-[[3,4-dioxo-2-[1-[3-(trifluoromethyl)phenyl]propylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 159820452
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
H-DpaTyr-betaAla-DpaTyr-OMe
CID 134827851

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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate (CID 134827854) 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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)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(NS(=O)(=O)CCl)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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate?
The InChIKey is LBPZECMZLHMMBM-KAUZTFBMSA-N. The full InChI is InChI=1S/C82H85ClN16O9S/c1-108-82(105)76(44-60-41-64(48-98(54-71-24-6-14-34-88-71)55-72-25-7-15-35-89-72)79(102)65(42-60)49-99(56-73-26-8-16-36-90-73)57-74-27-9-17-37-91-74)93-77(100)29-38-92-81(104)75(94-80(103)61-19-18-28-66(45-61)95-109(106,107)58-83)43-59-39-62(46-96(50-67-20-2-10-30-84-67)51-68-21-3-11-31-85-68)78(101)63(40-59)47-97(52-69-22-4-12-32-86-69)53-70-23-5-13-33-87-70/h2-28,30-37,39-42,45,75-76,95,101-102H,29,38,43-44,46-58H2,1H3,(H,92,104)(H,93,100)(H,94,103)/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-(chloromethylsulfonylamino)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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate has a molecular weight of 1506.20 g/mol, XLogP of 9.75, 39 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-(chloromethylsulfonylamino)benzoyl]amino]propanoyl]amino]propanoylamino]propanoate is sourced from PubChem (CID 134827854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).