(2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid

C28H34F3N5O7 — CID 10371525

About (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid

(2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid (PubChem CID 10371525) has the molecular formula C28H34F3N5O7 and a molecular weight of 609.60 g/mol. Its IUPAC name is (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid
• PubChem CID: 10371525
• Molecular Formula: C28H34F3N5O7
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.24
• IUPAC Name: (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid
• SMILES: C[C@H](C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C28H34F3N5O7/c1-16(28(29,30)31)11-22(27(42)43)36-26(41)21(13-17-5-3-2-4-6-17)35-24(39)15-33-23(38)14-34-25(40)20(32)12-18-7-9-19(37)10-8-18/h2-10,16,20-22,37H,11-15,32H2,1H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t16-,20+,21+,22+/m1/s1
• InChIKey: CWJCYXXKQHVOEO-SEPFQZFQSA-N
• XLogP: 0.38
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid?

The IUPAC name of (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid (CID 10371525) is (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid?

The canonical SMILES for (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid is C[C@H](C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O)C(F)(F)F.

What is the InChIKey of (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid?

The InChIKey is CWJCYXXKQHVOEO-SEPFQZFQSA-N. The full InChI is InChI=1S/C28H34F3N5O7/c1-16(28(29,30)31)11-22(27(42)43)36-26(41)21(13-17-5-3-2-4-6-17)35-24(39)15-33-23(38)14-34-25(40)20(32)12-18-7-9-19(37)10-8-18/h2-10,16,20-22,37H,11-15,32H2,1H3,(H,33,38)(H,34,40)(H,35,39)(H,36,41)(H,42,43)/t16-,20+,21+,22+/m1/s1.

What are the key properties of (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid?

(2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid has a molecular weight of 609.60 g/mol, XLogP of 0.38, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,5,5-trifluoro-4-methylpentanoic acid is sourced from PubChem (CID 10371525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).