2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C40H71N3O6 — CID 19893897

About 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893897) has the molecular formula C40H71N3O6 and a molecular weight of 690.02 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 19893897
• Molecular Formula: C40H71N3O6
• Molecular Weight: 690.02 g/mol
• Exact Mass: 689.53
• IUPAC Name: 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCC/C=C/CCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCCC1
• InChI: InChI=1S/C40H71N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-39(26-23-24-27-39)43(36(41)47)40(28-21-19-22-29-40)32(35(45)46)30-42-34(44)33-37(2,3)31-48-38(4,5)49-33/h14-15,32-33H,6-13,16-31H2,1-5H3,(H2,41,47)(H,42,44)(H,45,46)/b15-14+
• InChIKey: YRIQLGPSGDIRLR-CCEZHUSRSA-N
• XLogP: 9.02
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.02
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893897) is 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCC/C=C/CCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCCC1.

What is the InChIKey of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The InChIKey is YRIQLGPSGDIRLR-CCEZHUSRSA-N. The full InChI is InChI=1S/C40H71N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-39(26-23-24-27-39)43(36(41)47)40(28-21-19-22-29-40)32(35(45)46)30-42-34(44)33-37(2,3)31-48-38(4,5)49-33/h14-15,32-33H,6-13,16-31H2,1-5H3,(H2,41,47)(H,42,44)(H,45,46)/b15-14+.

What are the key properties of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 690.02 g/mol, XLogP of 9.02, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).