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

C29H51N3O6 — CID 19893402

IUPAC2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C29H51N3O6/c1-6-7-8-10-14-28(15-13-16-28)32(25(30)36)29(17-11-9-12-18-29)21(24(34)35)19-31-23(33)22-26(2,3)20-37-27(4,5)38-22/h21-22H,6-20H2,1-5H3,(H2,30,36)(H,31,33)(H,34,35)
InChIKeyANUVCCRNRBMOMA-UHFFFAOYSA-N
MW537.74 g/mol
LogP4.96
Rot. Bonds12

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

2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 19893402) has the molecular formula C29H51N3O6 and a molecular weight of 537.74 g/mol. Its IUPAC name is 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID19893402
Molecular FormulaC29H51N3O6
Molecular Weight537.74 g/mol
Exact Mass537.38
IUPAC Name2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1
InChIInChI=1S/C29H51N3O6/c1-6-7-8-10-14-28(15-13-16-28)32(25(30)36)29(17-11-9-12-18-29)21(24(34)35)19-31-23(33)22-26(2,3)20-37-27(4,5)38-22/h21-22H,6-20H2,1-5H3,(H2,30,36)(H,31,33)(H,34,35)
InChIKeyANUVCCRNRBMOMA-UHFFFAOYSA-N
XLogP4.96
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 54.96
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-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 19893402) is 2-[1-[carbamoyl-(1-hexylcyclobutyl)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-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCC1(N(C(N)=O)C2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCCC2)CCC1.
What is the InChIKey of 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is ANUVCCRNRBMOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3O6/c1-6-7-8-10-14-28(15-13-16-28)32(25(30)36)29(17-11-9-12-18-29)21(24(34)35)19-31-23(33)22-26(2,3)20-37-27(4,5)38-22/h21-22H,6-20H2,1-5H3,(H2,30,36)(H,31,33)(H,34,35).
What are the key properties of 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 537.74 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[carbamoyl-(1-hexylcyclobutyl)amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 19893402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).