N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide

C26H53NO3 — CID 44590343

IUPACN-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C
InChIInChI=1S/C26H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-25(29)24(20-28)27-26(30)19-23(17-21(2)3)18-22(4)5/h21-25,28-29H,6-20H2,1-5H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyULRKIQBHNAYAMB-LOSJGSFVSA-N
MW427.71 g/mol
LogP6.23
Rot. Bonds20

About N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide

N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide (PubChem CID 44590343) has the molecular formula C26H53NO3 and a molecular weight of 427.71 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide
PubChem CID44590343
Molecular FormulaC26H53NO3
Molecular Weight427.71 g/mol
Exact Mass427.40
IUPAC NameN-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide
SMILESCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C
InChIInChI=1S/C26H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-25(29)24(20-28)27-26(30)19-23(17-21(2)3)18-22(4)5/h21-25,28-29H,6-20H2,1-5H3,(H,27,30)/t24-,25+/m0/s1
InChIKeyULRKIQBHNAYAMB-LOSJGSFVSA-N
XLogP6.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.71
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide (CID 44590343) is N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide is CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CC(CC(C)C)CC(C)C.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide?
The InChIKey is ULRKIQBHNAYAMB-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H53NO3/c1-6-7-8-9-10-11-12-13-14-15-16-25(29)24(20-28)27-26(30)19-23(17-21(2)3)18-22(4)5/h21-25,28-29H,6-20H2,1-5H3,(H,27,30)/t24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide?
N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide has a molecular weight of 427.71 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]-5-methyl-3-(2-methylpropyl)hexanamide is sourced from PubChem (CID 44590343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).