(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C44H71F5N6O15 — CID 175631629

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 175631629) has the molecular formula C44H71F5N6O15 and a molecular weight of 1019.07 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 175631629
• Molecular Formula: C44H71F5N6O15
• Molecular Weight: 1019.07 g/mol
• Exact Mass: 1018.49
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)CCCOCCOCCN)C(=O)NCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C44H71F5N6O15/c1-2-62-21-22-64-17-10-34(57)51-13-4-3-7-32(55-35(58)8-5-14-52-33(56)9-6-16-63-23-25-66-19-12-50)44(61)54-31-36(59)53-15-20-67-26-28-69-30-29-68-27-24-65-18-11-37(60)70-43-41(48)39(46)38(45)40(47)42(43)49/h32H,2-31,50H2,1H3,(H,51,57)(H,52,56)(H,53,59)(H,54,61)(H,55,58)/t32-/m0/s1
• InChIKey: CPZKEEMTOMVFSD-YTTGMZPUSA-N
• XLogP: 0.86
• TPSA: 271.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.07
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 175631629) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)CCCOCCOCCN)C(=O)NCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CPZKEEMTOMVFSD-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H71F5N6O15/c1-2-62-21-22-64-17-10-34(57)51-13-4-3-7-32(55-35(58)8-5-14-52-33(56)9-6-16-63-23-25-66-19-12-50)44(61)54-31-36(59)53-15-20-67-26-28-69-30-29-68-27-24-65-18-11-37(60)70-43-41(48)39(46)38(45)40(47)42(43)49/h32H,2-31,50H2,1H3,(H,51,57)(H,52,56)(H,53,59)(H,54,61)(H,55,58)/t32-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1019.07 g/mol, XLogP of 0.86, 45 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[2-[[(2S)-2-[4-[4-[2-(2-aminoethoxy)ethoxy]butanoylamino]butanoylamino]-6-[3-(2-ethoxyethoxy)propanoylamino]hexanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 175631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).