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

C31H43N5O5 — CID 70180818

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

cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (PubChem CID 70180818) has the molecular formula C31H43N5O5 and a molecular weight of 565.72 g/mol. Its IUPAC name is cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• PubChem CID: 70180818
• Molecular Formula: C31H43N5O5
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.33
• IUPAC Name: cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate
• SMILES: CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CN)[C@@H]1CCCN1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C31H43N5O5/c1-21(37)34-18-27(31(40)41-24-12-3-2-4-13-24)35-29(39)20-36(30(28(38)17-32)26-15-8-16-33-26)19-23-11-7-10-22-9-5-6-14-25(22)23/h5-7,9-11,14,24,26-27,30,33H,2-4,8,12-13,15-20,32H2,1H3,(H,34,37)(H,35,39)/t26-,27-,30?/m0/s1
• InChIKey: HLIXCLYROYTYOY-WPVVHWIUSA-N
• XLogP: 1.79
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate (CID 70180818) is cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is CC(=O)NC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C(C(=O)CN)[C@@H]1CCCN1)C(=O)OC1CCCCC1.

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

The InChIKey is HLIXCLYROYTYOY-WPVVHWIUSA-N. The full InChI is InChI=1S/C31H43N5O5/c1-21(37)34-18-27(31(40)41-24-12-3-2-4-13-24)35-29(39)20-36(30(28(38)17-32)26-15-8-16-33-26)19-23-11-7-10-22-9-5-6-14-25(22)23/h5-7,9-11,14,24,26-27,30,33H,2-4,8,12-13,15-20,32H2,1H3,(H,34,37)(H,35,39)/t26-,27-,30?/m0/s1.

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

cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate has a molecular weight of 565.72 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-3-acetamido-2-[[2-[[3-amino-2-oxo-1-[(2S)-pyrrolidin-2-yl]propyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 70180818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).