5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

C32H58N2O6 — CID 67794379

IUPAC5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC=CCCCCCCCCC(C)(C)C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C32H58N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-21-30(2,3)29(38)33-22-19-20-25(28(36)37)23-34-27(35)26-31(4,5)24-39-32(6,7)40-26/h10-11,25-26H,8-9,12-24H2,1-7H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyOOCUQNNJFUHLKY-UHFFFAOYSA-N
MW566.82 g/mol
LogP6.38
Rot. Bonds20

About 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 67794379) has the molecular formula C32H58N2O6 and a molecular weight of 566.82 g/mol. Its IUPAC name is 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
PubChem CID67794379
Molecular FormulaC32H58N2O6
Molecular Weight566.82 g/mol
Exact Mass566.43
IUPAC Name5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCC=CCCCCCCCCC(C)(C)C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
InChIInChI=1S/C32H58N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-21-30(2,3)29(38)33-22-19-20-25(28(36)37)23-34-27(35)26-31(4,5)24-39-32(6,7)40-26/h10-11,25-26H,8-9,12-24H2,1-7H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyOOCUQNNJFUHLKY-UHFFFAOYSA-N
XLogP6.38
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 56.38
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'}

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Related Compounds

8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid
CID 67795929
7-(octadec-9-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]heptanoic acid
CID 67795999
5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67794982
5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67795439
5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67796088
3-(2,2-dimethylundec-10-enoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893739
2-[4-(octadec-9-enoylamino)phenyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 67795866
2-[1-[carbamoyl-[1-[(E)-hexadec-6-enyl]cyclopentyl]amino]cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 19893897
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]propanoate
CID 19893472
5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
CID 57150190
[(2R)-1-[[(Z)-octadec-9-enoyl]amino]propan-2-yl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67795459
N-[3-[2-[(2,2-dimethyloctadecanoylamino)methyl]pyrrolidin-1-yl]-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 19893448

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (CID 67794379) is 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is CCCC=CCCCCCCCCC(C)(C)C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O.
What is the InChIKey of 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is OOCUQNNJFUHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O6/c1-8-9-10-11-12-13-14-15-16-17-18-21-30(2,3)29(38)33-22-19-20-25(28(36)37)23-34-27(35)26-31(4,5)24-39-32(6,7)40-26/h10-11,25-26H,8-9,12-24H2,1-7H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 566.82 g/mol, XLogP of 6.38, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpentadec-11-enoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 67794379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).