(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide

C30H39F3N6O6S — CID 15024404

About (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide

(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide (PubChem CID 15024404) has the molecular formula C30H39F3N6O6S and a molecular weight of 668.74 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide
• PubChem CID: 15024404
• Molecular Formula: C30H39F3N6O6S
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.26
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C30H39F3N6O6S/c1-46-14-12-22(26(35)42)38-29(45)24(16-18-5-3-2-4-6-18)39-28(44)23(11-13-30(31,32)33)37-25(41)17-36-27(43)21(34)15-19-7-9-20(40)10-8-19/h2-10,21-24,40H,11-17,34H2,1H3,(H2,35,42)(H,36,43)(H,37,41)(H,38,45)(H,39,44)/t21-,22-,23-,24-/m0/s1
• InChIKey: DXQGEBWVWCTRNY-ZJZGAYNASA-N
• XLogP: 0.66
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide (CID 15024404) is (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide?

The InChIKey is DXQGEBWVWCTRNY-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H39F3N6O6S/c1-46-14-12-22(26(35)42)38-29(45)24(16-18-5-3-2-4-6-18)39-28(44)23(11-13-30(31,32)33)37-25(41)17-36-27(43)21(34)15-19-7-9-20(40)10-8-19/h2-10,21-24,40H,11-17,34H2,1H3,(H2,35,42)(H,36,43)(H,37,41)(H,38,45)(H,39,44)/t21-,22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide?

(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide has a molecular weight of 668.74 g/mol, XLogP of 0.66, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5,5,5-trifluoropentanamide is sourced from PubChem (CID 15024404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).