2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C38H65N3O6 — CID 19893473

IUPAC2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCC/C=C/C/C=C/C/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C38H65N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(2)41(35(39)45)38(26-23-21-24-27-38)31(34(43)44)28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h9-10,12-13,15-16,30-32H,7-8,11,14,17-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b10-9+,13-12+,16-15+
InChIKeyIMGWCVOCBKQIDH-WYTUUNCASA-N
MW659.95 g/mol
LogP8.04
Rot. Bonds20

About 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893473) has the molecular formula C38H65N3O6 and a molecular weight of 659.95 g/mol. Its IUPAC name is 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893473
Molecular FormulaC38H65N3O6
Molecular Weight659.95 g/mol
Exact Mass659.49
IUPAC Name2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCC/C=C/C/C=C/C/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C38H65N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(2)41(35(39)45)38(26-23-21-24-27-38)31(34(43)44)28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h9-10,12-13,15-16,30-32H,7-8,11,14,17-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b10-9+,13-12+,16-15+
InChIKeyIMGWCVOCBKQIDH-WYTUUNCASA-N
XLogP8.04
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 58.04
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-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893473) is 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]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-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCC/C=C/C/C=C/C/C=C/CCCCCCC(C)N(C(N)=O)C1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is IMGWCVOCBKQIDH-WYTUUNCASA-N. The full InChI is InChI=1S/C38H65N3O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(2)41(35(39)45)38(26-23-21-24-27-38)31(34(43)44)28-40-33(42)32-36(3,4)29-46-37(5,6)47-32/h9-10,12-13,15-16,30-32H,7-8,11,14,17-29H2,1-6H3,(H2,39,45)(H,40,42)(H,43,44)/b10-9+,13-12+,16-15+.
What are the key properties of 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 659.95 g/mol, XLogP of 8.04, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[carbamoyl-[(9E,12E,15E)-nonadeca-9,12,15-trien-2-yl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).