(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid

C27H42N4O8S — CID 157108951

About (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid

(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid (PubChem CID 157108951) has the molecular formula C27H42N4O8S and a molecular weight of 582.72 g/mol. Its IUPAC name is (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid
• PubChem CID: 157108951
• Molecular Formula: C27H42N4O8S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.27
• IUPAC Name: (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid
• SMILES: CCN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCOCCOCCCC(C)=O
• InChI: InChI=1S/C27H42N4O8S/c1-4-30(3)19-23-18-22-9-5-6-10-25(22)31(23)13-11-26(33)29-24(20-40(35,36)37)27(34)28-12-15-39-17-16-38-14-7-8-21(2)32/h5-6,9-10,18,24H,4,7-8,11-17,19-20H2,1-3H3,(H,28,34)(H,29,33)(H,35,36,37)/t24-/m0/s1
• InChIKey: AGPVVZQXLQUODQ-DEOSSOPVSA-N
• XLogP: 1.37
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid?

The IUPAC name of (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid (CID 157108951) is (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid is CCN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCOCCOCCCC(C)=O.

What is the InChIKey of (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid?

The InChIKey is AGPVVZQXLQUODQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H42N4O8S/c1-4-30(3)19-23-18-22-9-5-6-10-25(22)31(23)13-11-26(33)29-24(20-40(35,36)37)27(34)28-12-15-39-17-16-38-14-7-8-21(2)32/h5-6,9-10,18,24H,4,7-8,11-17,19-20H2,1-3H3,(H,28,34)(H,29,33)(H,35,36,37)/t24-/m0/s1.

What are the key properties of (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid?

(2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid has a molecular weight of 582.72 g/mol, XLogP of 1.37, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[[ethyl(methyl)amino]methyl]indol-1-yl]propanoylamino]-3-oxo-3-[2-[2-(4-oxopentoxy)ethoxy]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 157108951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).