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

C38H57Cl2N5O11 — CID 162756416

About methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 162756416) has the molecular formula C38H57Cl2N5O11 and a molecular weight of 830.80 g/mol. Its IUPAC name is methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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 Name: methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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: 162756416
• Molecular Formula: C38H57Cl2N5O11
• Molecular Weight: 830.80 g/mol
• Exact Mass: 829.34
• IUPAC Name: methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dichlorophenyl]-3-[[2-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
• SMILES: COC(=O)CC(NC(=O)CNC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cc(Cl)c(OCCOCCOCCOCCOCCN)c(Cl)c1
• InChI: InChI=1S/C38H57Cl2N5O11/c1-27-9-11-42-32(22-27)45(37(49)56-38(2,3)4)12-7-6-8-33(46)43-26-34(47)44-31(25-35(48)50-5)28-23-29(39)36(30(40)24-28)55-21-20-54-19-18-53-17-16-52-15-14-51-13-10-41/h9,11,22-24,31H,6-8,10,12-21,25-26,41H2,1-5H3,(H,43,46)(H,44,47)
• InChIKey: AAYVLHYCEGVFNO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 199.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.80
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 162756416) is methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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)c(Cl)c1.

What is the InChIKey of methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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 AAYVLHYCEGVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57Cl2N5O11/c1-27-9-11-42-32(22-27)45(37(49)56-38(2,3)4)12-7-6-8-33(46)43-26-34(47)44-31(25-35(48)50-5)28-23-29(39)36(30(40)24-28)55-21-20-54-19-18-53-17-16-52-15-14-51-13-10-41/h9,11,22-24,31H,6-8,10,12-21,25-26,41H2,1-5H3,(H,43,46)(H,44,47).

What are the key properties of methyl 3-[4-[2-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 830.80 g/mol, XLogP of 4.55, 27 rotatable bonds, 3 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-aminoethoxy)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 162756416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).