6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid

C25H46N4O4 — CID 68544009

About 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid

6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 68544009) has the molecular formula C25H46N4O4 and a molecular weight of 466.67 g/mol. Its IUPAC name is 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 68544009
• Molecular Formula: C25H46N4O4
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.35
• IUPAC Name: 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
• SMILES: CC1CC(NC(=O)[C@H](CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)CC(C)(C)C1
• InChI: InChI=1S/C25H46N4O4/c1-17-13-19(16-25(2,3)15-17)27-22(30)21(14-18-9-5-4-6-10-18)29-24(33)28-20(23(31)32)11-7-8-12-26/h17-21H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)(H2,28,29,33)/t17?,19?,20?,21-/m0/s1
• InChIKey: KCWIRKPMQGKBAV-SLQSYFLNSA-N
• XLogP: 3.54
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (CID 68544009) is 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid is CC1CC(NC(=O)[C@H](CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)CC(C)(C)C1.

What is the InChIKey of 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is KCWIRKPMQGKBAV-SLQSYFLNSA-N. The full InChI is InChI=1S/C25H46N4O4/c1-17-13-19(16-25(2,3)15-17)27-22(30)21(14-18-9-5-4-6-10-18)29-24(33)28-20(23(31)32)11-7-8-12-26/h17-21H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)(H2,28,29,33)/t17?,19?,20?,21-/m0/s1.

What are the key properties of 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?

6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 466.67 g/mol, XLogP of 3.54, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[(3,3,5-trimethylcyclohexyl)amino]propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 68544009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).