(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C24H42N2O7S — CID 70446947

About (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70446947) has the molecular formula C24H42N2O7S and a molecular weight of 502.67 g/mol. Its IUPAC name is (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70446947
• Molecular Formula: C24H42N2O7S
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCC(SC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H42N2O7S/c1-7-9-10-13-19(23(31)33-24(4,5)6)34-15-17(22(30)32-8-2)25-16(3)20(27)26-14-11-12-18(26)21(28)29/h16-19,25H,7-15H2,1-6H3,(H,28,29)/t16?,17-,18-,19?/m0/s1
• InChIKey: CIAPZKRGCRKRLZ-YBXZHIRMSA-N
• XLogP: 3.00
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70446947) is (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCCCCC(SC[C@H](NC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)OCC)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CIAPZKRGCRKRLZ-YBXZHIRMSA-N. The full InChI is InChI=1S/C24H42N2O7S/c1-7-9-10-13-19(23(31)33-24(4,5)6)34-15-17(22(30)32-8-2)25-16(3)20(27)26-14-11-12-18(26)21(28)29/h16-19,25H,7-15H2,1-6H3,(H,28,29)/t16?,17-,18-,19?/m0/s1.

What are the key properties of (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.67 g/mol, XLogP of 3.00, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70446947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).