methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

C28H38FN5O6S — CID 170358530

About methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate

methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 170358530) has the molecular formula C28H38FN5O6S and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
• PubChem CID: 170358530
• Molecular Formula: C28H38FN5O6S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.25
• IUPAC Name: methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate
• SMILES: CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1
• InChI: InChI=1S/C28H38FN5O6S/c1-7-19(17-8-10-18(29)11-9-17)24(36)34-27-20(28(39)40-6)15(4)22(41-27)26(38)32-13-12-31-23(35)16(5)33-25(37)21(30)14(2)3/h8-11,14,16,19,21H,7,12-13,30H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)(H,34,36)/t16-,19?,21-/m0/s1
• InChIKey: ZRQJTULBJOFPQN-NUOXSBERSA-N
• XLogP: 2.45
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
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 methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?

The IUPAC name of methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate (CID 170358530) is methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is CCC(C(=O)Nc1sc(C(=O)NCCNC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)c(C)c1C(=O)OC)c1ccc(F)cc1.

What is the InChIKey of methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?

The InChIKey is ZRQJTULBJOFPQN-NUOXSBERSA-N. The full InChI is InChI=1S/C28H38FN5O6S/c1-7-19(17-8-10-18(29)11-9-17)24(36)34-27-20(28(39)40-6)15(4)22(41-27)26(38)32-13-12-31-23(35)16(5)33-25(37)21(30)14(2)3/h8-11,14,16,19,21H,7,12-13,30H2,1-6H3,(H,31,35)(H,32,38)(H,33,37)(H,34,36)/t16-,19?,21-/m0/s1.

What are the key properties of methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate?

methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 2.45, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]ethylcarbamoyl]-2-[2-(4-fluorophenyl)butanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 170358530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).