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

C28H36F3N5O7 — CID 67705176

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

methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67705176) has the molecular formula C28H36F3N5O7 and a molecular weight of 611.62 g/mol. Its IUPAC name is methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 67705176
• Molecular Formula: C28H36F3N5O7
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.26
• IUPAC Name: methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)[C@H](CNC(C)=O)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35N5O5.C2HF3O2/c1-18(32)28-14-23(26(35)36-2)29-24(33)17-30(16-21-10-6-12-31(21)25(34)13-27)15-20-9-5-8-19-7-3-4-11-22(19)20;3-2(4,5)1(6)7/h3-5,7-9,11,21,23H,6,10,12-17,27H2,1-2H3,(H,28,32)(H,29,33);(H,6,7)/t21-,23-;/m0./s1
• InChIKey: VJRITCLEASCVCQ-IUQUCOCYSA-N
• XLogP: 1.02
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 67705176) is methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CNC(C)=O)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN.O=C(O)C(F)(F)F.

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

The InChIKey is VJRITCLEASCVCQ-IUQUCOCYSA-N. The full InChI is InChI=1S/C26H35N5O5.C2HF3O2/c1-18(32)28-14-23(26(35)36-2)29-24(33)17-30(16-21-10-6-12-31(21)25(34)13-27)15-20-9-5-8-19-7-3-4-11-22(19)20;3-2(4,5)1(6)7/h3-5,7-9,11,21,23H,6,10,12-17,27H2,1-2H3,(H,28,32)(H,29,33);(H,6,7)/t21-,23-;/m0./s1.

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

methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 611.62 g/mol, XLogP of 1.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).