[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate

C32H46N4O11 — CID 155582339

About [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate (PubChem CID 155582339) has the molecular formula C32H46N4O11 and a molecular weight of 662.74 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
• PubChem CID: 155582339
• Molecular Formula: C32H46N4O11
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.32
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
• SMILES: CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C32H46N4O11/c1-5-29(40)47-20-24-6-8-25(9-7-24)34-31(41)23(4)33-32(42)30(22(2)3)35-26(37)21-46-19-18-45-17-16-44-15-14-43-13-12-36-27(38)10-11-28(36)39/h6-11,22-23,30H,5,12-21H2,1-4H3,(H,33,42)(H,34,41)(H,35,37)/t23-,30-/m0/s1
• InChIKey: CWIDUTXJKVBARP-JHOBJCJYSA-N
• XLogP: 0.72
• TPSA: 187.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate (CID 155582339) is [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate?

The InChIKey is CWIDUTXJKVBARP-JHOBJCJYSA-N. The full InChI is InChI=1S/C32H46N4O11/c1-5-29(40)47-20-24-6-8-25(9-7-24)34-31(41)23(4)33-32(42)30(22(2)3)35-26(37)21-46-19-18-45-17-16-44-15-14-43-13-12-36-27(38)10-11-28(36)39/h6-11,22-23,30H,5,12-21H2,1-4H3,(H,33,42)(H,34,41)(H,35,37)/t23-,30-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate?

[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate has a molecular weight of 662.74 g/mol, XLogP of 0.72, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate is sourced from PubChem (CID 155582339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).