3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid

C37H56N4O11S — CID 138738640

About 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid

3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid (PubChem CID 138738640) has the molecular formula C37H56N4O11S and a molecular weight of 764.94 g/mol. Its IUPAC name is 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid
• PubChem CID: 138738640
• Molecular Formula: C37H56N4O11S
• Molecular Weight: 764.94 g/mol
• Exact Mass: 764.37
• IUPAC Name: 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid
• SMILES: CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1CCCOCCCS(=O)(=O)O
• InChI: InChI=1S/C37H56N4O11S/c1-7-37(5,6)36(47)52-24-28-15-16-29(23-27(28)13-11-20-51-21-12-22-53(48,49)50)39-34(45)26(4)38-35(46)33(25(2)3)40-30(42)14-9-8-10-19-41-31(43)17-18-32(41)44/h15-18,23,25-26,33H,7-14,19-22,24H2,1-6H3,(H,38,46)(H,39,45)(H,40,42)(H,48,49,50)/t26-,33-/m0/s1
• InChIKey: PNDGJNBJAFCYJT-UBOZLPQGSA-N
• XLogP: 3.46
• TPSA: 214.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.94
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid?

The IUPAC name of 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid (CID 138738640) is 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid is CCC(C)(C)C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1CCCOCCCS(=O)(=O)O.

What is the InChIKey of 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid?

The InChIKey is PNDGJNBJAFCYJT-UBOZLPQGSA-N. The full InChI is InChI=1S/C37H56N4O11S/c1-7-37(5,6)36(47)52-24-28-15-16-29(23-27(28)13-11-20-51-21-12-22-53(48,49)50)39-34(45)26(4)38-35(46)33(25(2)3)40-30(42)14-9-8-10-19-41-31(43)17-18-32(41)44/h15-18,23,25-26,33H,7-14,19-22,24H2,1-6H3,(H,38,46)(H,39,45)(H,40,42)(H,48,49,50)/t26-,33-/m0/s1.

What are the key properties of 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid?

3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid has a molecular weight of 764.94 g/mol, XLogP of 3.46, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(2,2-dimethylbutanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]propoxy]propane-1-sulfonic acid is sourced from PubChem (CID 138738640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).