2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C25H31N5O8 — CID 155892806

About 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 155892806) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• PubChem CID: 155892806
• Molecular Formula: C25H31N5O8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C25H31N5O8/c31-19(9-5-2-6-12-30-22(34)10-11-23(30)35)26-14-20(32)27-15-21(33)29-18(25(38)28-16-24(36)37)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,18H,2,5-6,9,12-16H2,(H,26,31)(H,27,32)(H,28,38)(H,29,33)(H,36,37)
• InChIKey: DWPLKZYCOGLRPC-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 191.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 155892806) is 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

The InChIKey is DWPLKZYCOGLRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O8/c31-19(9-5-2-6-12-30-22(34)10-11-23(30)35)26-14-20(32)27-15-21(33)29-18(25(38)28-16-24(36)37)13-17-7-3-1-4-8-17/h1,3-4,7-8,10-11,18H,2,5-6,9,12-16H2,(H,26,31)(H,27,32)(H,28,38)(H,29,33)(H,36,37).

What are the key properties of 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?

2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 529.55 g/mol, XLogP of -1.37, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 155892806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).