(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid

C29H31F4N3O8 — CID 10168086

About (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid (PubChem CID 10168086) has the molecular formula C29H31F4N3O8 and a molecular weight of 625.57 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid
• PubChem CID: 10168086
• Molecular Formula: C29H31F4N3O8
• Molecular Weight: 625.57 g/mol
• Exact Mass: 625.20
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)c1c(F)cccc1C(F)(F)F)C(C)C
• InChI: InChI=1S/C29H31F4N3O8/c1-14(2)26(36-23(39)11-17-10-16(15(3)37)8-9-22(17)44-4)28(43)35-20(12-24(40)41)21(38)13-34-27(42)25-18(29(31,32)33)6-5-7-19(25)30/h5-10,14,20,26H,11-13H2,1-4H3,(H,34,42)(H,35,43)(H,36,39)(H,40,41)/t20-,26-/m0/s1
• InChIKey: JCDQEOBWHLJGKK-FNZWTVRRSA-N
• XLogP: 2.70
• TPSA: 167.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid (CID 10168086) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CNC(=O)c1c(F)cccc1C(F)(F)F)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid?

The InChIKey is JCDQEOBWHLJGKK-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H31F4N3O8/c1-14(2)26(36-23(39)11-17-10-16(15(3)37)8-9-22(17)44-4)28(43)35-20(12-24(40)41)21(38)13-34-27(42)25-18(29(31,32)33)6-5-7-19(25)30/h5-10,14,20,26H,11-13H2,1-4H3,(H,34,42)(H,35,43)(H,36,39)(H,40,41)/t20-,26-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid?

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid has a molecular weight of 625.57 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 10168086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).