cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate

C31H43N5O5 — CID 22875991

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

cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (PubChem CID 22875991) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• PubChem CID: 22875991
• Molecular Formula: C31H43N5O5
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.33
• IUPAC Name: cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• SMILES: CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN)C(=O)OC1CCCCC1
• InChI: InChI=1S/C31H43N5O5/c1-22(37)33-18-28(31(40)41-26-13-3-2-4-14-26)34-29(38)21-35(20-25-12-8-16-36(25)30(39)17-32)19-24-11-7-10-23-9-5-6-15-27(23)24/h5-7,9-11,15,25-26,28H,2-4,8,12-14,16-21,32H2,1H3,(H,33,37)(H,34,38)/t25-,28-/m0/s1
• InChIKey: AKVSLJAYKQJAGR-LSYYVWMOSA-N
• XLogP: 2.09
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (CID 22875991) is cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)CN)C(=O)OC1CCCCC1.

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

The InChIKey is AKVSLJAYKQJAGR-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-22(37)33-18-28(31(40)41-26-13-3-2-4-14-26)34-29(38)21-35(20-25-12-8-16-36(25)30(39)17-32)19-24-11-7-10-23-9-5-6-15-27(23)24/h5-7,9-11,15,25-26,28H,2-4,8,12-14,16-21,32H2,1H3,(H,33,37)(H,34,38)/t25-,28-/m0/s1.

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

cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate has a molecular weight of 565.72 g/mol, XLogP of 2.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 22875991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).