5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid

C24H32N4O10S — CID 163384594

About 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid

5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid (PubChem CID 163384594) has the molecular formula C24H32N4O10S and a molecular weight of 568.61 g/mol. Its IUPAC name is 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
• PubChem CID: 163384594
• Molecular Formula: C24H32N4O10S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.18
• IUPAC Name: 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
• SMILES: CC(C)C(NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C24H32N4O10S/c1-14(2)22(27-19(30)8-10-38-11-9-28-20(31)6-7-21(28)32)24(34)25-15(3)23(33)26-17-5-4-16(13-29)18(12-17)39(35,36)37/h4-7,12,14-15,22,29H,8-11,13H2,1-3H3,(H,25,34)(H,26,33)(H,27,30)(H,35,36,37)/t15-,22?/m0/s1
• InChIKey: CPASJWISGNKJMF-UEDXYCIISA-N
• XLogP: -0.66
• TPSA: 208.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The IUPAC name of 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid (CID 163384594) is 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid.

What is the SMILES notation for 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The canonical SMILES for 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid is CC(C)C(NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The InChIKey is CPASJWISGNKJMF-UEDXYCIISA-N. The full InChI is InChI=1S/C24H32N4O10S/c1-14(2)22(27-19(30)8-10-38-11-9-28-20(31)6-7-21(28)32)24(34)25-15(3)23(33)26-17-5-4-16(13-29)18(12-17)39(35,36)37/h4-7,12,14-15,22,29H,8-11,13H2,1-3H3,(H,25,34)(H,26,33)(H,27,30)(H,35,36,37)/t15-,22?/m0/s1.

What are the key properties of 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid has a molecular weight of 568.61 g/mol, XLogP of -0.66, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid is sourced from PubChem (CID 163384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).