2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C33H58N2O6 — CID 67916148

IUPAC2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCC2)CCCC1
InChIInChI=1S/C33H58N2O6/c1-6-7-8-9-10-11-12-13-18-32(19-14-15-20-32)29(39)35-33(21-16-17-22-33)25(28(37)38)23-34-27(36)26-30(2,3)24-40-31(4,5)41-26/h25-26H,6-24H2,1-5H3,(H,34,36)(H,35,39)(H,37,38)
InChIKeyVWUNIAKYTUHDRB-UHFFFAOYSA-N
MW578.84 g/mol
LogP6.50
Rot. Bonds16

About 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 67916148) has the molecular formula C33H58N2O6 and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
PubChem CID67916148
Molecular FormulaC33H58N2O6
Molecular Weight578.84 g/mol
Exact Mass578.43
IUPAC Name2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
SMILESCCCCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCC2)CCCC1
InChIInChI=1S/C33H58N2O6/c1-6-7-8-9-10-11-12-13-18-32(19-14-15-20-32)29(39)35-33(21-16-17-22-33)25(28(37)38)23-34-27(36)26-30(2,3)24-40-31(4,5)41-26/h25-26H,6-24H2,1-5H3,(H,34,36)(H,35,39)(H,37,38)
InChIKeyVWUNIAKYTUHDRB-UHFFFAOYSA-N
XLogP6.50
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.50
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-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 67916148) is 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCC1(C(=O)NC2(C(CNC(=O)C3OC(C)(C)OCC3(C)C)C(=O)O)CCCC2)CCCC1.
What is the InChIKey of 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
The InChIKey is VWUNIAKYTUHDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O6/c1-6-7-8-9-10-11-12-13-18-32(19-14-15-20-32)29(39)35-33(21-16-17-22-33)25(28(37)38)23-34-27(36)26-30(2,3)24-40-31(4,5)41-26/h25-26H,6-24H2,1-5H3,(H,34,36)(H,35,39)(H,37,38).
What are the key properties of 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?
2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 578.84 g/mol, XLogP of 6.50, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-decylcyclopentanecarbonyl)amino]cyclopentyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 67916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).