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

C41H73N3O6 — CID 19893481

IUPAC2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC/C=C/CCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCCCC1
InChIInChI=1S/C41H73N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-40(27-22-19-23-28-40)44(37(42)48)41(29-24-20-25-30-41)33(36(46)47)31-43-35(45)34-38(2,3)32-49-39(4,5)50-34/h14-15,33-34H,6-13,16-32H2,1-5H3,(H2,42,48)(H,43,45)(H,46,47)/b15-14+
InChIKeyUVWBUCSDJYKOTN-CCEZHUSRSA-N
MW704.05 g/mol
LogP9.41
Rot. Bonds21

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

2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893481) has the molecular formula C41H73N3O6 and a molecular weight of 704.05 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893481
Molecular FormulaC41H73N3O6
Molecular Weight704.05 g/mol
Exact Mass703.55
IUPAC Name2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCC/C=C/CCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCCCC1
InChIInChI=1S/C41H73N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-40(27-22-19-23-28-40)44(37(42)48)41(29-24-20-25-30-41)33(36(46)47)31-43-35(45)34-38(2,3)32-49-39(4,5)50-34/h14-15,33-34H,6-13,16-32H2,1-5H3,(H2,42,48)(H,43,45)(H,46,47)/b15-14+
InChIKeyUVWBUCSDJYKOTN-CCEZHUSRSA-N
XLogP9.41
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.05
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]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]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893481) is 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]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]cyclohexyl]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]cyclohexyl]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)CCCCC1.
What is the InChIKey of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is UVWBUCSDJYKOTN-CCEZHUSRSA-N. The full InChI is InChI=1S/C41H73N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-40(27-22-19-23-28-40)44(37(42)48)41(29-24-20-25-30-41)33(36(46)47)31-43-35(45)34-38(2,3)32-49-39(4,5)50-34/h14-15,33-34H,6-13,16-32H2,1-5H3,(H2,42,48)(H,43,45)(H,46,47)/b15-14+.
What are the key properties of 2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 704.05 g/mol, XLogP of 9.41, 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]cyclohexyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).