N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide

C25H38N2O2 — CID 59008327

IUPACN-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
SMILESC#Cc1ccc(NC(=O)[C@@H](NC(=O)CCCCCCCCCC)[C@@H](C)CC)cc1
InChIInChI=1S/C25H38N2O2/c1-5-8-9-10-11-12-13-14-15-23(28)27-24(20(4)6-2)25(29)26-22-18-16-21(7-3)17-19-22/h3,16-20,24H,5-6,8-15H2,1-2,4H3,(H,26,29)(H,27,28)/t20-,24-/m0/s1
InChIKeyUNKPDKQBPQIDCY-RDPSFJRHSA-N
MW398.59 g/mol
LogP5.67
Rot. Bonds14

About N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide

N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide (PubChem CID 59008327) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
PubChem CID59008327
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
SMILESC#Cc1ccc(NC(=O)[C@@H](NC(=O)CCCCCCCCCC)[C@@H](C)CC)cc1
InChIInChI=1S/C25H38N2O2/c1-5-8-9-10-11-12-13-14-15-23(28)27-24(20(4)6-2)25(29)26-22-18-16-21(7-3)17-19-22/h3,16-20,24H,5-6,8-15H2,1-2,4H3,(H,26,29)(H,27,28)/t20-,24-/m0/s1
InChIKeyUNKPDKQBPQIDCY-RDPSFJRHSA-N
XLogP5.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]decanamide
CID 42703808
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]nonanamide
CID 42703790

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide?
The IUPAC name of N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide (CID 59008327) is N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide.
What is the SMILES notation for N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide?
The canonical SMILES for N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide is C#Cc1ccc(NC(=O)[C@@H](NC(=O)CCCCCCCCCC)[C@@H](C)CC)cc1.
What is the InChIKey of N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide?
The InChIKey is UNKPDKQBPQIDCY-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-5-8-9-10-11-12-13-14-15-23(28)27-24(20(4)6-2)25(29)26-22-18-16-21(7-3)17-19-22/h3,16-20,24H,5-6,8-15H2,1-2,4H3,(H,26,29)(H,27,28)/t20-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide?
N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide has a molecular weight of 398.59 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide is sourced from PubChem (CID 59008327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).