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

C27H34F3N5O7 — CID 22876071

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

(2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22876071) has the molecular formula C27H34F3N5O7 and a molecular weight of 597.59 g/mol. Its IUPAC name is (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)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-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 22876071
• Molecular Formula: C27H34F3N5O7
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.24
• IUPAC Name: (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)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)CN)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N5O5.C2HF3O2/c1-17(31)27-13-22(25(34)35)28-23(32)16-29(15-20-9-5-11-30(20)24(33)12-26)14-19-8-4-7-18-6-2-3-10-21(18)19;3-2(4,5)1(6)7/h2-4,6-8,10,20,22H,5,9,11-16,26H2,1H3,(H,27,31)(H,28,32)(H,34,35);(H,6,7)/t20-,22-;/m0./s1
• InChIKey: BIBUECLVLDPEQL-DTRWSJPISA-N
• XLogP: 0.93
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	0.93
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-(2-aminoacetyl)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-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 22876071) is (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)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-(2-aminoacetyl)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-(2-aminoacetyl)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)CN)C(=O)O.O=C(O)C(F)(F)F.

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

The InChIKey is BIBUECLVLDPEQL-DTRWSJPISA-N. The full InChI is InChI=1S/C25H33N5O5.C2HF3O2/c1-17(31)27-13-22(25(34)35)28-23(32)16-29(15-20-9-5-11-30(20)24(33)12-26)14-19-8-4-7-18-6-2-3-10-21(18)19;3-2(4,5)1(6)7/h2-4,6-8,10,20,22H,5,9,11-16,26H2,1H3,(H,27,31)(H,28,32)(H,34,35);(H,6,7)/t20-,22-;/m0./s1.

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

(2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 597.59 g/mol, XLogP of 0.93, 11 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-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22876071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).