methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

C38H55Cl2N7O11 — CID 155331113

IUPACmethyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C38H55Cl2N7O11/c1-27-9-10-42-32(22-27)47(37(51)58-38(2,3)4)12-7-6-8-33(48)43-26-34(49)45-31(25-35(50)52-5)28-23-29(39)36(30(40)24-28)57-21-20-56-19-18-55-17-16-54-15-14-53-13-11-44-46-41/h9-10,22-24,31H,6-8,11-21,25-26H2,1-5H3,(H,43,48)(H,45,49)
InChIKeyCQWMWBAZWMFQRC-UHFFFAOYSA-N
MW856.80 g/mol
LogP5.90
Rot. Bonds28

About methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (PubChem CID 155331113) has the molecular formula C38H55Cl2N7O11 and a molecular weight of 856.80 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
PubChem CID155331113
Molecular FormulaC38H55Cl2N7O11
Molecular Weight856.80 g/mol
Exact Mass855.33
IUPAC Namemethyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C38H55Cl2N7O11/c1-27-9-10-42-32(22-27)47(37(51)58-38(2,3)4)12-7-6-8-33(48)43-26-34(49)45-31(25-35(50)52-5)28-23-29(39)36(30(40)24-28)57-21-20-56-19-18-55-17-16-54-15-14-53-13-11-44-46-41/h9-10,22-24,31H,6-8,11-21,25-26H2,1-5H3,(H,43,48)(H,45,49)
InChIKeyCQWMWBAZWMFQRC-UHFFFAOYSA-N
XLogP5.90
TPSA221.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.80
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (CID 155331113) is methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN=[N+]=[N-])c(Cl)c1.
What is the InChIKey of methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The InChIKey is CQWMWBAZWMFQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55Cl2N7O11/c1-27-9-10-42-32(22-27)47(37(51)58-38(2,3)4)12-7-6-8-33(48)43-26-34(49)45-31(25-35(50)52-5)28-23-29(39)36(30(40)24-28)57-21-20-56-19-18-55-17-16-54-15-14-53-13-11-44-46-41/h9-10,22-24,31H,6-8,11-21,25-26H2,1-5H3,(H,43,48)(H,45,49).
What are the key properties of methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate has a molecular weight of 856.80 g/mol, XLogP of 5.90, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 155331113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).