N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide

C42H85NO3 — CID 71581214

IUPACN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C42H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyBRLYJWHJWIUCIO-WVILEFPPSA-N
MW652.15 g/mol
LogP12.76
Rot. Bonds38

About N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide

N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide (PubChem CID 71581214) has the molecular formula C42H85NO3 and a molecular weight of 652.15 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide
PubChem CID71581214
Molecular FormulaC42H85NO3
Molecular Weight652.15 g/mol
Exact Mass651.65
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C42H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t40-,41+/m0/s1
InChIKeyBRLYJWHJWIUCIO-WVILEFPPSA-N
XLogP12.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 512.76
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-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide (CID 71581214) is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide?
The InChIKey is BRLYJWHJWIUCIO-WVILEFPPSA-N. The full InChI is InChI=1S/C42H85NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-24-22-23-26-29-32-35-39(2)3/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t40-,41+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide?
N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide has a molecular weight of 652.15 g/mol, XLogP of 12.76, 38 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-dihydroxy-15-methylhexadecan-2-yl]pentacosanamide is sourced from PubChem (CID 71581214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).