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

C26H33N5O9 — CID 175012234

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

2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (PubChem CID 175012234) has the molecular formula C26H33N5O9 and a molecular weight of 559.58 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• PubChem CID: 175012234
• Molecular Formula: C26H33N5O9
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
• SMILES: O=C(O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H33N5O9/c32-20(9-5-2-6-12-31-23(35)10-11-24(31)36)27-15-22(34)30-19(13-18-7-3-1-4-8-18)26(39)28-14-21(33)29-17-40-16-25(37)38/h1,3-4,7-8,10-11,19H,2,5-6,9,12-17H2,(H,27,32)(H,28,39)(H,29,33)(H,30,34)(H,37,38)/t19-/m0/s1
• InChIKey: TWWVIDSPOBKNFO-IBGZPJMESA-N
• XLogP: -1.39
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid (CID 175012234) is 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid.

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

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

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

The InChIKey is TWWVIDSPOBKNFO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N5O9/c32-20(9-5-2-6-12-31-23(35)10-11-24(31)36)27-15-22(34)30-19(13-18-7-3-1-4-8-18)26(39)28-14-21(33)29-17-40-16-25(37)38/h1,3-4,7-8,10-11,19H,2,5-6,9,12-17H2,(H,27,32)(H,28,39)(H,29,33)(H,30,34)(H,37,38)/t19-/m0/s1.

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

2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid has a molecular weight of 559.58 g/mol, XLogP of -1.39, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid is sourced from PubChem (CID 175012234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).