zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc

C55H51N7O5Zn2+2 — CID 139253216

IUPACzinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)COCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2].[Zn]
InChIInChI=1S/C55H51N7O5.2Zn/c1-66-55(65)50(60-51(63)37-67-36-42-20-19-41-18-17-39-11-10-12-40-21-22-49(42)53(41)52(39)40)29-38-27-43(30-61(32-45-13-2-6-23-56-45)33-46-14-3-7-24-57-46)54(64)44(28-38)31-62(34-47-15-4-8-25-58-47)35-48-16-5-9-26-59-48;;/h2-28,50,64H,29-37H2,1H3,(H,60,63);;/q;;+2/t50-;;/m0../s1
InChIKeyXOKFUOWRLSRNOQ-WTUKUHAWSA-N
MW1020.84 g/mol
LogP8.69
Rot. Bonds20

About zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc

zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc (PubChem CID 139253216) has the molecular formula C55H51N7O5Zn2+2 and a molecular weight of 1020.84 g/mol. Its IUPAC name is zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc.

Molecular Properties

Compound Namezinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc
PubChem CID139253216
Molecular FormulaC55H51N7O5Zn2+2
Molecular Weight1020.84 g/mol
Exact Mass1017.25
IUPAC Namezinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc
SMILESCOC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)COCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2].[Zn]
InChIInChI=1S/C55H51N7O5.2Zn/c1-66-55(65)50(60-51(63)37-67-36-42-20-19-41-18-17-39-11-10-12-40-21-22-49(42)53(41)52(39)40)29-38-27-43(30-61(32-45-13-2-6-23-56-45)33-46-14-3-7-24-57-46)54(64)44(28-38)31-62(34-47-15-4-8-25-58-47)35-48-16-5-9-26-59-48;;/h2-28,50,64H,29-37H2,1H3,(H,60,63);;/q;;+2/t50-;;/m0../s1
InChIKeyXOKFUOWRLSRNOQ-WTUKUHAWSA-N
XLogP8.69
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.84
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc 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

Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
Boc-DpaTyr-betaAla-OH
CID 134827789
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820
H-DpaTyr-betaAla-DpaTyr-OMe
CID 134827851
Boc-DpaTyr-OH
CID 134827859
Boc-DpaTyr-betaAla-OMe
CID 134827870
tert-butyl N-[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
CID 139249458
2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
CID 139249459
Ac(1)-4Pal-D-Bip-Phe(pyrid-2-yl)(pyrid-2-yl)-Tyr(1)-OH
CID 71141123
Ac(1)-4Pal-D-Bip-Phe(pyrid-3-yl)(pyrid-3-yl)-Tyr(1)-OH
CID 71141124
Ac(1)-4Pal-D-Bip-Phe(pyrid-4-yl)(pyrid-4-yl)-Tyr(1)-OH
CID 71141125

Frequently Asked Questions

What is the IUPAC name of zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc?
The IUPAC name of zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc (CID 139253216) is zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc.
What is the SMILES notation for zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc?
The canonical SMILES for zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc is COC(=O)[C@H](Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)COCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2].[Zn].
What is the InChIKey of zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc?
The InChIKey is XOKFUOWRLSRNOQ-WTUKUHAWSA-N. The full InChI is InChI=1S/C55H51N7O5.2Zn/c1-66-55(65)50(60-51(63)37-67-36-42-20-19-41-18-17-39-11-10-12-40-21-22-49(42)53(41)52(39)40)29-38-27-43(30-61(32-45-13-2-6-23-56-45)33-46-14-3-7-24-57-46)54(64)44(28-38)31-62(34-47-15-4-8-25-58-47)35-48-16-5-9-26-59-48;;/h2-28,50,64H,29-37H2,1H3,(H,60,63);;/q;;+2/t50-;;/m0../s1.
What are the key properties of zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc?
zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc has a molecular weight of 1020.84 g/mol, XLogP of 8.69, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc is sourced from PubChem (CID 139253216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).