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

C38H69N3O6 — CID 19893451

IUPAC2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C38H69N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-30(2)41(35(39)45)38(26-22-20-23-27-38)31(34(43)44)25-28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h14-15,30-32H,7-13,16-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b15-14+
InChIKeyKBNGUUDUNDATEM-CCEZHUSRSA-N
MW663.99 g/mol
LogP8.49
Rot. Bonds22

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

2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid (PubChem CID 19893451) has the molecular formula C38H69N3O6 and a molecular weight of 663.99 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid
PubChem CID19893451
Molecular FormulaC38H69N3O6
Molecular Weight663.99 g/mol
Exact Mass663.52
IUPAC Name2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid
SMILESCCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C38H69N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-30(2)41(35(39)45)38(26-22-20-23-27-38)31(34(43)44)25-28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h14-15,30-32H,7-13,16-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b15-14+
InChIKeyKBNGUUDUNDATEM-CCEZHUSRSA-N
XLogP8.49
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.99
LogP ≤ 58.49
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]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid (CID 19893451) is 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid is CCCCCCCC/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CCNC(=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]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid?
The InChIKey is KBNGUUDUNDATEM-CCEZHUSRSA-N. The full InChI is InChI=1S/C38H69N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-30(2)41(35(39)45)38(26-22-20-23-27-38)31(34(43)44)25-28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h14-15,30-32H,7-13,16-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b15-14+.
What are the key properties of 2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid?
2-[1-[carbamoyl-[(E)-octadec-9-en-2-yl]amino]cyclohexyl]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid has a molecular weight of 663.99 g/mol, XLogP of 8.49, 22 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]-4-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 19893451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).