2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

C32H48N4O6S — CID 118949859

About 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 118949859) has the molecular formula C32H48N4O6S and a molecular weight of 616.83 g/mol. Its IUPAC name is 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

• Compound Name: 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
• PubChem CID: 118949859
• Molecular Formula: C32H48N4O6S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.33
• IUPAC Name: 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
• SMILES: CC(=O)NC(CC(C)C)C(=O)O.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.NCCO
• InChI: InChI=1S/C22H26N2O2S.C8H15NO3.C2H7NO/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-5(2)4-7(8(11)12)9-6(3)10;3-1-2-4/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12);4H,1-3H2/t19-;;/m1../s1
• InChIKey: FGGPIGUUGDDSCJ-JQDLGSOUSA-N
• XLogP: 3.38
• TPSA: 165.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?

The IUPAC name of 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (CID 118949859) is 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.

What is the SMILES notation for 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?

The canonical SMILES for 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is CC(=O)NC(CC(C)C)C(=O)O.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.NCCO.

What is the InChIKey of 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?

The InChIKey is FGGPIGUUGDDSCJ-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H26N2O2S.C8H15NO3.C2H7NO/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;1-5(2)4-7(8(11)12)9-6(3)10;3-1-2-4/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12);4H,1-3H2/t19-;;/m1../s1.

What are the key properties of 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?

2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 616.83 g/mol, XLogP of 3.38, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-methylpentanoic acid;2-aminoethanol;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 118949859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).