(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid

C35H52N4O8S — CID 173233139

About (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid (PubChem CID 173233139) has the molecular formula C35H52N4O8S and a molecular weight of 688.89 g/mol. Its IUPAC name is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
• PubChem CID: 173233139
• Molecular Formula: C35H52N4O8S
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.35
• IUPAC Name: (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
• SMILES: CCCN(NC(=O)[C@H](CC(C)C)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C28H44N4O5.C7H8O3S/c1-5-17-32(28(35)21(4)29)30-26(33)24(19-20(2)3)23(15-11-14-22-12-7-6-8-13-22)27(34)31-37-25-16-9-10-18-36-25;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,11-14,20-21,23-25H,5,9-10,15-19,29H2,1-4H3,(H,30,33)(H,31,34);2-5H,1H3,(H,8,9,10)/t21-,23+,24-,25?;/m1./s1
• InChIKey: OZRUCGHHZLIOEV-BLJRIZNGSA-N
• XLogP: 4.80
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?

The IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid (CID 173233139) is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?

The canonical SMILES for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid is CCCN(NC(=O)[C@H](CC(C)C)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)C(=O)[C@@H](C)N.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?

The InChIKey is OZRUCGHHZLIOEV-BLJRIZNGSA-N. The full InChI is InChI=1S/C28H44N4O5.C7H8O3S/c1-5-17-32(28(35)21(4)29)30-26(33)24(19-20(2)3)23(15-11-14-22-12-7-6-8-13-22)27(34)31-37-25-16-9-10-18-36-25;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,11-14,20-21,23-25H,5,9-10,15-19,29H2,1-4H3,(H,30,33)(H,31,34);2-5H,1H3,(H,8,9,10)/t21-,23+,24-,25?;/m1./s1.

What are the key properties of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid?

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid has a molecular weight of 688.89 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-propylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 173233139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).