2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid

C35H64N2O7 — CID 173345461

IUPAC2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(CNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C35H64N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(38)36-25-22-23-28(32(41)42)26-37-31(40)30(39)35(5,6)27-44-33(43)34(2,3)4/h14-15,28,30,39H,7-13,16-27H2,1-6H3,(H,36,38)(H,37,40)(H,41,42)
InChIKeyFNCOBRFWBJVNBA-UHFFFAOYSA-N
MW624.90 g/mol
LogP6.71
Rot. Bonds26

About 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid

2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid (PubChem CID 173345461) has the molecular formula C35H64N2O7 and a molecular weight of 624.90 g/mol. Its IUPAC name is 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
PubChem CID173345461
Molecular FormulaC35H64N2O7
Molecular Weight624.90 g/mol
Exact Mass624.47
IUPAC Name2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(CNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C35H64N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(38)36-25-22-23-28(32(41)42)26-37-31(40)30(39)35(5,6)27-44-33(43)34(2,3)4/h14-15,28,30,39H,7-13,16-27H2,1-6H3,(H,36,38)(H,37,40)(H,41,42)
InChIKeyFNCOBRFWBJVNBA-UHFFFAOYSA-N
XLogP6.71
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.90
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-butyloctadec-9-enamide
CID 6436496

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid?
The IUPAC name of 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid (CID 173345461) is 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid.
What is the SMILES notation for 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid?
The canonical SMILES for 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NCCCC(CNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid?
The InChIKey is FNCOBRFWBJVNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-29(38)36-25-22-23-28(32(41)42)26-37-31(40)30(39)35(5,6)27-44-33(43)34(2,3)4/h14-15,28,30,39H,7-13,16-27H2,1-6H3,(H,36,38)(H,37,40)(H,41,42).
What are the key properties of 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid?
2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid has a molecular weight of 624.90 g/mol, XLogP of 6.71, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid is sourced from PubChem (CID 173345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).