4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid

C25H38F3N3O6S2 — CID 19739665

About 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid

4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19739665) has the molecular formula C25H38F3N3O6S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 19739665
• Molecular Formula: C25H38F3N3O6S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)C(NCCCS)C(=O)N(c1ccccc1)C(C)C(=O)NC(CCSC)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H37N3O4S2.C2HF3O2/c1-5-16(2)20(24-13-9-14-31)22(28)26(18-10-7-6-8-11-18)17(3)21(27)25-19(23(29)30)12-15-32-4;3-2(4,5)1(6)7/h6-8,10-11,16-17,19-20,24,31H,5,9,12-15H2,1-4H3,(H,25,27)(H,29,30);(H,6,7)
• InChIKey: ROWHPAIHSKQZJK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 136.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid (CID 19739665) is 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid is CCC(C)C(NCCCS)C(=O)N(c1ccccc1)C(C)C(=O)NC(CCSC)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ROWHPAIHSKQZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S2.C2HF3O2/c1-5-16(2)20(24-13-9-14-31)22(28)26(18-10-7-6-8-11-18)17(3)21(27)25-19(23(29)30)12-15-32-4;3-2(4,5)1(6)7/h6-8,10-11,16-17,19-20,24,31H,5,9,12-15H2,1-4H3,(H,25,27)(H,29,30);(H,6,7).

What are the key properties of 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid?

4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.72 g/mol, XLogP of 3.69, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfanyl-2-[2-(N-[3-methyl-2-(3-sulfanylpropylamino)pentanoyl]anilino)propanoylamino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19739665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).