2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid

C39H71N3O6 — CID 19893494

IUPAC2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCCNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C39H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-31(2)42(36(40)46)39(27-22-20-23-28-39)32(35(44)45)26-24-29-41-34(43)33-37(3,4)30-47-38(5,6)48-33/h14-15,31-33H,7-13,16-30H2,1-6H3,(H2,40,46)(H,41,43)(H,44,45)/b15-14+
InChIKeySHVRJIDYTNVCQH-CCEZHUSRSA-N
MW678.01 g/mol
LogP8.88
Rot. Bonds23

About 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid

2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid (PubChem CID 19893494) has the molecular formula C39H71N3O6 and a molecular weight of 678.01 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid
PubChem CID19893494
Molecular FormulaC39H71N3O6
Molecular Weight678.01 g/mol
Exact Mass677.53
IUPAC Name2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCCNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C39H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-31(2)42(36(40)46)39(27-22-20-23-28-39)32(35(44)45)26-24-29-41-34(43)33-37(3,4)30-47-38(5,6)48-33/h14-15,31-33H,7-13,16-30H2,1-6H3,(H2,40,46)(H,41,43)(H,44,45)/b15-14+
InChIKeySHVRJIDYTNVCQH-CCEZHUSRSA-N
XLogP8.88
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.01
LogP ≤ 58.88
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'}

Analyze 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid (CID 19893494) is 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid is CCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCCNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid?
The InChIKey is SHVRJIDYTNVCQH-CCEZHUSRSA-N. The full InChI is InChI=1S/C39H71N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-31(2)42(36(40)46)39(27-22-20-23-28-39)32(35(44)45)26-24-29-41-34(43)33-37(3,4)30-47-38(5,6)48-33/h14-15,31-33H,7-13,16-30H2,1-6H3,(H2,40,46)(H,41,43)(H,44,45)/b15-14+.
What are the key properties of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid?
2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid has a molecular weight of 678.01 g/mol, XLogP of 8.88, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-5-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 19893494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).