methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

C36H51Cl2N7O7 — CID 155330903

IUPACmethyl 3-[4-(8-azidooctoxy)-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(OCCCCCCCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C36H51Cl2N7O7/c1-25-15-17-40-30(20-25)45(35(49)52-36(2,3)4)18-12-10-14-31(46)41-24-32(47)43-29(23-33(48)50-5)26-21-27(37)34(28(38)22-26)51-19-13-9-7-6-8-11-16-42-44-39/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,46)(H,43,47)
InChIKeyPVPFABLVGVGHMY-UHFFFAOYSA-N
MW764.75 g/mol
LogP8.18
Rot. Bonds22

About methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate

methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (PubChem CID 155330903) has the molecular formula C36H51Cl2N7O7 and a molecular weight of 764.75 g/mol. Its IUPAC name is methyl 3-[4-(8-azidooctoxy)-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-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
PubChem CID155330903
Molecular FormulaC36H51Cl2N7O7
Molecular Weight764.75 g/mol
Exact Mass763.32
IUPAC Namemethyl 3-[4-(8-azidooctoxy)-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(OCCCCCCCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C36H51Cl2N7O7/c1-25-15-17-40-30(20-25)45(35(49)52-36(2,3)4)18-12-10-14-31(46)41-24-32(47)43-29(23-33(48)50-5)26-21-27(37)34(28(38)22-26)51-19-13-9-7-6-8-11-16-42-44-39/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,46)(H,43,47)
InChIKeyPVPFABLVGVGHMY-UHFFFAOYSA-N
XLogP8.18
TPSA184.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.75
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(8-azidooctoxy)-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-(8-azidooctoxy)-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-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (CID 155330903) is methyl 3-[4-(8-azidooctoxy)-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-(8-azidooctoxy)-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-(8-azidooctoxy)-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(OCCCCCCCCN=[N+]=[N-])c(Cl)c1.
What is the InChIKey of methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
The InChIKey is PVPFABLVGVGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51Cl2N7O7/c1-25-15-17-40-30(20-25)45(35(49)52-36(2,3)4)18-12-10-14-31(46)41-24-32(47)43-29(23-33(48)50-5)26-21-27(37)34(28(38)22-26)51-19-13-9-7-6-8-11-16-42-44-39/h15,17,20-22,29H,6-14,16,18-19,23-24H2,1-5H3,(H,41,46)(H,43,47).
What are the key properties of methyl 3-[4-(8-azidooctoxy)-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(8-azidooctoxy)-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 764.75 g/mol, XLogP of 8.18, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(8-azidooctoxy)-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 155330903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).