(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid

C26H46N4O4 — CID 134142117

About (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 134142117) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 134142117
• Molecular Formula: C26H46N4O4
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.35
• IUPAC Name: (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid
• SMILES: CC1(C)C2CCC1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C2
• InChI: InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18?,19-,20-,21-,26?/m0/s1
• InChIKey: AUFLFYNRNWZZKB-SONHOIRQSA-N
• XLogP: 3.54
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.68
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 (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid (CID 134142117) is (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid is CC1(C)C2CCC1(C)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C2.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is AUFLFYNRNWZZKB-SONHOIRQSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-25(2)18-12-13-26(25,3)21(16-18)30-22(31)20(15-17-9-5-4-6-10-17)29-24(34)28-19(23(32)33)11-7-8-14-27/h17-21H,4-16,27H2,1-3H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18?,19-,20-,21-,26?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 478.68 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 (2S)-6-amino-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 134142117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).