2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid

C50H80N6O20 — CID 172551237

About 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid

2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid (PubChem CID 172551237) has the molecular formula C50H80N6O20 and a molecular weight of 1085.21 g/mol. Its IUPAC name is 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid
• PubChem CID: 172551237
• Molecular Formula: C50H80N6O20
• Molecular Weight: 1085.21 g/mol
• Exact Mass: 1084.54
• IUPAC Name: 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)Nc1ccc(COCC(=O)O)cc1
• InChI: InChI=1S/C50H80N6O20/c1-66-18-19-67-20-21-68-22-23-69-24-25-70-26-27-71-28-29-72-30-31-73-32-33-74-34-35-75-38-46(60)51-15-3-2-6-42(55-44(58)8-5-17-56-47(61)13-14-48(56)62)50(65)52-16-4-7-43(57)53-36-45(59)54-41-11-9-40(10-12-41)37-76-39-49(63)64/h9-14,42H,2-8,15-39H2,1H3,(H,51,60)(H,52,65)(H,53,57)(H,54,59)(H,55,58)(H,63,64)/t42-/m0/s1
• InChIKey: ONGDDOOCRWBKLI-WBCKFURZSA-N
• XLogP: -0.49
• TPSA: 321.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.21
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid (CID 172551237) is 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)Nc1ccc(COCC(=O)O)cc1.

What is the InChIKey of 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid?

The InChIKey is ONGDDOOCRWBKLI-WBCKFURZSA-N. The full InChI is InChI=1S/C50H80N6O20/c1-66-18-19-67-20-21-68-22-23-69-24-25-70-26-27-71-28-29-72-30-31-73-32-33-74-34-35-75-38-46(60)51-15-3-2-6-42(55-44(58)8-5-17-56-47(61)13-14-48(56)62)50(65)52-16-4-7-43(57)53-36-45(59)54-41-11-9-40(10-12-41)37-76-39-49(63)64/h9-14,42H,2-8,15-39H2,1H3,(H,51,60)(H,52,65)(H,53,57)(H,54,59)(H,55,58)(H,63,64)/t42-/m0/s1.

What are the key properties of 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid?

2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid has a molecular weight of 1085.21 g/mol, XLogP of -0.49, 51 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]phenyl]methoxy]acetic acid is sourced from PubChem (CID 172551237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).