(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide

C31H44N6O11 — CID 174223868

About (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 174223868) has the molecular formula C31H44N6O11 and a molecular weight of 676.72 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 174223868
• Molecular Formula: C31H44N6O11
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.31
• IUPAC Name: (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
• SMILES: CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H44N6O11/c1-2-45-22-35-27(40)20-34-31(44)24(18-23-6-4-3-5-7-23)36-28(41)21-33-26(39)19-32-25(38)10-12-46-14-16-48-17-15-47-13-11-37-29(42)8-9-30(37)43/h3-9,24H,2,10-22H2,1H3,(H,32,38)(H,33,39)(H,34,44)(H,35,40)(H,36,41)/t24-/m0/s1
• InChIKey: GTVSOBXBJIRMCU-DEOSSOPVSA-N
• XLogP: -2.46
• TPSA: 219.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 174223868) is (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide is CCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is GTVSOBXBJIRMCU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H44N6O11/c1-2-45-22-35-27(40)20-34-31(44)24(18-23-6-4-3-5-7-23)36-28(41)21-33-26(39)19-32-25(38)10-12-46-14-16-48-17-15-47-13-11-37-29(42)8-9-30(37)43/h3-9,24H,2,10-22H2,1H3,(H,32,38)(H,33,39)(H,34,44)(H,35,40)(H,36,41)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 676.72 g/mol, XLogP of -2.46, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 174223868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).