4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid

C22H38N4O6 — CID 175352533

About 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid

4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid (PubChem CID 175352533) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
• PubChem CID: 175352533
• Molecular Formula: C22H38N4O6
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.28
• IUPAC Name: 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)O)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H38N4O6/c1-15(24(5)21(31)32-22(2,3)4)18(27)23-17(16-9-7-6-8-10-16)19(28)25-11-13-26(14-12-25)20(29)30/h15-17H,6-14H2,1-5H3,(H,23,27)(H,29,30)/t15-,17-/m0/s1
• InChIKey: WPWZJZNWESDLIK-RDJZCZTQSA-N
• XLogP: 2.13
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid (CID 175352533) is 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)O)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid?

The InChIKey is WPWZJZNWESDLIK-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H38N4O6/c1-15(24(5)21(31)32-22(2,3)4)18(27)23-17(16-9-7-6-8-10-16)19(28)25-11-13-26(14-12-25)20(29)30/h15-17H,6-14H2,1-5H3,(H,23,27)(H,29,30)/t15-,17-/m0/s1.

What are the key properties of 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid?

4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175352533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).