2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C28H38F3N5O7S — CID 67587202

About 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67587202) has the molecular formula C28H38F3N5O7S and a molecular weight of 645.70 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67587202
• Molecular Formula: C28H38F3N5O7S
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.24
• IUPAC Name: 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CN(CC(=O)NC(CCSC)C(=O)O)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H37N5O5S.C2HF3O2/c1-36-23-8-4-3-6-19(23)15-30(17-24(32)29-22(26(34)35)11-13-37-2)16-21-7-5-12-31(21)25(33)10-9-20-14-27-18-28-20;3-2(4,5)1(6)7/h3-4,6,8,14,18,21-22H,5,7,9-13,15-17H2,1-2H3,(H,27,28)(H,29,32)(H,34,35);(H,6,7)/t21-,22?;/m0./s1
• InChIKey: IGRKQDJKZCIEDK-GYFCLUQUSA-N
• XLogP: 2.80
• TPSA: 165.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 67587202) is 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is COc1ccccc1CN(CC(=O)NC(CCSC)C(=O)O)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IGRKQDJKZCIEDK-GYFCLUQUSA-N. The full InChI is InChI=1S/C26H37N5O5S.C2HF3O2/c1-36-23-8-4-3-6-19(23)15-30(17-24(32)29-22(26(34)35)11-13-37-2)16-21-7-5-12-31(21)25(33)10-9-20-14-27-18-28-20;3-2(4,5)1(6)7/h3-4,6,8,14,18,21-22H,5,7,9-13,15-17H2,1-2H3,(H,27,28)(H,29,32)(H,34,35);(H,6,7)/t21-,22?;/m0./s1.

What are the key properties of 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?

2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 645.70 g/mol, XLogP of 2.80, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67587202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).