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

C34H47Cl2N7O9 — CID 155331124

IUPACmethyl 3-[4-[2-[2-(2-azidoethoxy)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(OCCOCCOCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C34H47Cl2N7O9/c1-23-9-10-38-28(18-23)43(33(47)52-34(2,3)4)12-7-6-8-29(44)39-22-30(45)41-27(21-31(46)48-5)24-19-25(35)32(26(36)20-24)51-17-16-50-15-14-49-13-11-40-42-37/h9-10,18-20,27H,6-8,11-17,21-22H2,1-5H3,(H,39,44)(H,41,45)
InChIKeyZWYWVGHFSIGQGF-UHFFFAOYSA-N
MW768.70 g/mol
LogP5.87
Rot. Bonds22

About methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (PubChem CID 155331124) has the molecular formula C34H47Cl2N7O9 and a molecular weight of 768.70 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
PubChem CID155331124
Molecular FormulaC34H47Cl2N7O9
Molecular Weight768.70 g/mol
Exact Mass767.28
IUPAC Namemethyl 3-[4-[2-[2-(2-azidoethoxy)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(OCCOCCOCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C34H47Cl2N7O9/c1-23-9-10-38-28(18-23)43(33(47)52-34(2,3)4)12-7-6-8-29(44)39-22-30(45)41-27(21-31(46)48-5)24-19-25(35)32(26(36)20-24)51-17-16-50-15-14-49-13-11-40-42-37/h9-10,18-20,27H,6-8,11-17,21-22H2,1-5H3,(H,39,44)(H,41,45)
InChIKeyZWYWVGHFSIGQGF-UHFFFAOYSA-N
XLogP5.87
TPSA203.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-azidoethoxy)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-azidoethoxy)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-azidoethoxy)ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate (CID 155331124) is methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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-azidoethoxy)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(OCCOCCOCCN=[N+]=[N-])c(Cl)c1.
What is the InChIKey of methyl 3-[4-[2-[2-(2-azidoethoxy)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 ZWYWVGHFSIGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47Cl2N7O9/c1-23-9-10-38-28(18-23)43(33(47)52-34(2,3)4)12-7-6-8-29(44)39-22-30(45)41-27(21-31(46)48-5)24-19-25(35)32(26(36)20-24)51-17-16-50-15-14-49-13-11-40-42-37/h9-10,18-20,27H,6-8,11-17,21-22H2,1-5H3,(H,39,44)(H,41,45).
What are the key properties of methyl 3-[4-[2-[2-(2-azidoethoxy)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-azidoethoxy)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 768.70 g/mol, XLogP of 5.87, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[2-(2-azidoethoxy)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 155331124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).