[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C34H63N3O6 — CID 19893403

IUPAC[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCC(CCCCC)NC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C34H63N3O6/c1-7-9-11-12-13-14-15-17-20-26(19-16-10-8-2)36-32(40)37-27-21-18-22-28(27)42-29(38)23-24-35-31(39)30-33(3,4)25-41-34(5,6)43-30/h26-28,30H,7-25H2,1-6H3,(H,35,39)(H2,36,37,40)
InChIKeyAEEGKBKROSLZJL-UHFFFAOYSA-N
MW609.89 g/mol
LogP6.91
Rot. Bonds20

About [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 19893403) has the molecular formula C34H63N3O6 and a molecular weight of 609.89 g/mol. Its IUPAC name is [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Name[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
PubChem CID19893403
Molecular FormulaC34H63N3O6
Molecular Weight609.89 g/mol
Exact Mass609.47
IUPAC Name[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
SMILESCCCCCCCCCCC(CCCCC)NC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
InChIInChI=1S/C34H63N3O6/c1-7-9-11-12-13-14-15-17-20-26(19-16-10-8-2)36-32(40)37-27-21-18-22-28(27)42-29(38)23-24-35-31(39)30-33(3,4)25-41-34(5,6)43-30/h26-28,30H,7-25H2,1-6H3,(H,35,39)(H2,36,37,40)
InChIKeyAEEGKBKROSLZJL-UHFFFAOYSA-N
XLogP6.91
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The IUPAC name of [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 19893403) is [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.
What is the SMILES notation for [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The canonical SMILES for [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCCCCC(CCCCC)NC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.
What is the InChIKey of [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
The InChIKey is AEEGKBKROSLZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O6/c1-7-9-11-12-13-14-15-17-20-26(19-16-10-8-2)36-32(40)37-27-21-18-22-28(27)42-29(38)23-24-35-31(39)30-33(3,4)25-41-34(5,6)43-30/h26-28,30H,7-25H2,1-6H3,(H,35,39)(H2,36,37,40).
What are the key properties of [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?
[2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 609.89 g/mol, XLogP of 6.91, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecan-6-ylcarbamoylamino)cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 19893403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).