6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid

C27H48N4O4 — CID 68548052

About 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid

6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 68548052) has the molecular formula C27H48N4O4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid
• PubChem CID: 68548052
• Molecular Formula: C27H48N4O4
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.37
• IUPAC Name: 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid
• SMILES: C[C@@H]1C(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)CC2CC1C2(C)C
• InChI: InChI=1S/C27H48N4O4/c1-17-19(14-20-15-21(17)27(20,2)3)16-29-24(32)23(13-18-9-5-4-6-10-18)31-26(35)30-22(25(33)34)11-7-8-12-28/h17-23H,4-16,28H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35)/t17-,19?,20?,21?,22?,23-/m1/s1
• InChIKey: QUUSJRRLGYKBRS-MXLCVDIFSA-N
• XLogP: 3.64
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	3.64
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-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid?

The IUPAC name of 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid (CID 68548052) is 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid is C[C@@H]1C(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)NC(CCCCN)C(=O)O)CC2CC1C2(C)C.

What is the InChIKey of 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid?

The InChIKey is QUUSJRRLGYKBRS-MXLCVDIFSA-N. The full InChI is InChI=1S/C27H48N4O4/c1-17-19(14-20-15-21(17)27(20,2)3)16-29-24(32)23(13-18-9-5-4-6-10-18)31-26(35)30-22(25(33)34)11-7-8-12-28/h17-23H,4-16,28H2,1-3H3,(H,29,32)(H,33,34)(H2,30,31,35)/t17-,19?,20?,21?,22?,23-/m1/s1.

What are the key properties of 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid?

6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 492.71 g/mol, XLogP of 3.64, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methylamino]propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 68548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).