(2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C31H37F3N6O7 — CID 22876057

About (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22876057) has the molecular formula C31H37F3N6O7 and a molecular weight of 662.67 g/mol. Its IUPAC name is (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22876057
• Molecular Formula: C31H37F3N6O7
• Molecular Weight: 662.67 g/mol
• Exact Mass: 662.27
• IUPAC Name: (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36N6O5.C2HF3O2/c1-20(36)31-15-26(29(39)40)33-27(37)18-34(16-22-8-4-7-21-6-2-3-10-25(21)22)17-24-9-5-13-35(24)28(38)12-11-23-14-30-19-32-23;3-2(4,5)1(6)7/h2-4,6-8,10,14,19,24,26H,5,9,11-13,15-18H2,1H3,(H,30,32)(H,31,36)(H,33,37)(H,39,40);(H,6,7)/t24-,26-;/m0./s1
• InChIKey: HBVYRUISWACEMK-YLQNXEDKSA-N
• XLogP: 2.33
• TPSA: 185.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.67
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 22876057) is (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CCc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is HBVYRUISWACEMK-YLQNXEDKSA-N. The full InChI is InChI=1S/C29H36N6O5.C2HF3O2/c1-20(36)31-15-26(29(39)40)33-27(37)18-34(16-22-8-4-7-21-6-2-3-10-25(21)22)17-24-9-5-13-35(24)28(38)12-11-23-14-30-19-32-23;3-2(4,5)1(6)7/h2-4,6-8,10,14,19,24,26H,5,9,11-13,15-18H2,1H3,(H,30,32)(H,31,36)(H,33,37)(H,39,40);(H,6,7)/t24-,26-;/m0./s1.

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

(2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 662.67 g/mol, XLogP of 2.33, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-acetamido-2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22876057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).