3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

C64H88Cl4N10O18 — CID 123720258

About 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid

3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (PubChem CID 123720258) has the molecular formula C64H88Cl4N10O18 and a molecular weight of 1427.27 g/mol. Its IUPAC name is 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
• PubChem CID: 123720258
• Molecular Formula: C64H88Cl4N10O18
• Molecular Weight: 1427.27 g/mol
• Exact Mass: 1424.50
• IUPAC Name: 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
• SMILES: Cc1ccnc(NCCCCC(=O)NC(COCCOCCOCCOC(=O)NCCCCNC(=O)OCCOCCOCCOCC(NC(=O)CCCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
• InChI: InChI=1S/C64H88Cl4N10O18/c1-43-11-17-71-55(31-43)69-13-5-3-9-57(79)75-53(61(85)77-51(39-59(81)82)45-33-47(65)37-48(66)34-45)41-93-25-23-89-19-21-91-27-29-95-63(87)73-15-7-8-16-74-64(88)96-30-28-92-22-20-90-24-26-94-42-54(76-58(80)10-4-6-14-70-56-32-44(2)12-18-72-56)62(86)78-52(40-60(83)84)46-35-49(67)38-50(68)36-46/h11-12,17-18,31-38,51-54H,3-10,13-16,19-30,39-42H2,1-2H3,(H,69,71)(H,70,72)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,85)(H,78,86)(H,81,82)(H,83,84)
• InChIKey: DKYDLFGEJHYCHU-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 372.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.27
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The IUPAC name of 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid (CID 123720258) is 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid.

What is the SMILES notation for 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The canonical SMILES for 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is Cc1ccnc(NCCCCC(=O)NC(COCCOCCOCCOC(=O)NCCCCNC(=O)OCCOCCOCCOCC(NC(=O)CCCCNc2cc(C)ccn2)C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)C(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.

What is the InChIKey of 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

The InChIKey is DKYDLFGEJHYCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88Cl4N10O18/c1-43-11-17-71-55(31-43)69-13-5-3-9-57(79)75-53(61(85)77-51(39-59(81)82)45-33-47(65)37-48(66)34-45)41-93-25-23-89-19-21-91-27-29-95-63(87)73-15-7-8-16-74-64(88)96-30-28-92-22-20-90-24-26-94-42-54(76-58(80)10-4-6-14-70-56-32-44(2)12-18-72-56)62(86)78-52(40-60(83)84)46-35-49(67)38-50(68)36-46/h11-12,17-18,31-38,51-54H,3-10,13-16,19-30,39-42H2,1-2H3,(H,69,71)(H,70,72)(H,73,87)(H,74,88)(H,75,79)(H,76,80)(H,77,85)(H,78,86)(H,81,82)(H,83,84).

What are the key properties of 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid?

3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid has a molecular weight of 1427.27 g/mol, XLogP of 7.54, 51 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[2-[2-[4-[2-[2-[2-[3-[[2-carboxy-1-(3,5-dichlorophenyl)ethyl]amino]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbonylamino]butylcarbamoyloxy]ethoxy]ethoxy]ethoxy]-2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123720258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).