(2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid

C24H42N4O12 — CID 122550543

About (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid

(2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid (PubChem CID 122550543) has the molecular formula C24H42N4O12 and a molecular weight of 578.62 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid
• PubChem CID: 122550543
• Molecular Formula: C24H42N4O12
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.28
• IUPAC Name: (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid
• SMILES: CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCC(C)N)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H42N4O12/c1-16(25)13-38-11-12-39-14-21(31)26-7-8-37-9-10-40-15-22(32)28-19(24(35)36)5-6-20(30)27-18(23(33)34)4-3-17(2)29/h16,18-19H,3-15,25H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34)(H,35,36)/t16?,18-,19-/m0/s1
• InChIKey: FFIBCLNALKCLKF-MSYFUGIWSA-N
• XLogP: -2.20
• TPSA: 241.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid (CID 122550543) is (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid is CC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCC(C)N)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid?

The InChIKey is FFIBCLNALKCLKF-MSYFUGIWSA-N. The full InChI is InChI=1S/C24H42N4O12/c1-16(25)13-38-11-12-39-14-21(31)26-7-8-37-9-10-40-15-22(32)28-19(24(35)36)5-6-20(30)27-18(23(33)34)4-3-17(2)29/h16,18-19H,3-15,25H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)(H,33,34)(H,35,36)/t16?,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid?

(2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid has a molecular weight of 578.62 g/mol, XLogP of -2.20, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[2-[2-[2-[[2-[2-(2-aminopropoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-carboxybutanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 122550543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).