2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C32H51N3O6 — CID 19893878

IUPAC2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C32H51N3O6/c1-6-7-8-15-20-35(22-24-16-11-9-12-17-24)29(39)34-32(18-13-10-14-19-32)25(28(37)38)21-33-27(36)26-30(2,3)23-40-31(4,5)41-26/h9,11-12,16-17,25-26H,6-8,10,13-15,18-23H2,1-5H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyXUBLLNSCRRRSFL-UHFFFAOYSA-N
MW573.78 g/mol
LogP5.48
Rot. Bonds13

About 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893878) has the molecular formula C32H51N3O6 and a molecular weight of 573.78 g/mol. Its IUPAC name is 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893878
Molecular FormulaC32H51N3O6
Molecular Weight573.78 g/mol
Exact Mass573.38
IUPAC Name2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1
InChIInChI=1S/C32H51N3O6/c1-6-7-8-15-20-35(22-24-16-11-9-12-17-24)29(39)34-32(18-13-10-14-19-32)25(28(37)38)21-33-27(36)26-30(2,3)23-40-31(4,5)41-26/h9,11-12,16-17,25-26H,6-8,10,13-15,18-23H2,1-5H3,(H,33,36)(H,34,39)(H,37,38)
InChIKeyXUBLLNSCRRRSFL-UHFFFAOYSA-N
XLogP5.48
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893878) is 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCN(Cc1ccccc1)C(=O)NC1(C(CNC(=O)C2OC(C)(C)OCC2(C)C)C(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is XUBLLNSCRRRSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3O6/c1-6-7-8-15-20-35(22-24-16-11-9-12-17-24)29(39)34-32(18-13-10-14-19-32)25(28(37)38)21-33-27(36)26-30(2,3)23-40-31(4,5)41-26/h9,11-12,16-17,25-26H,6-8,10,13-15,18-23H2,1-5H3,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 573.78 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[benzyl(hexyl)carbamoyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).