N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide

C24H36N2O3 — CID 87502931

IUPACN-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NC(=O)[C@@H](NOCCCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C24H36N2O3/c1-5-7-8-9-10-11-12-13-18-29-26-22(19(3)4)24(28)25-23(27)21-16-14-20(6-2)15-17-21/h2,14-17,19,22,26H,5,7-13,18H2,1,3-4H3,(H,25,27,28)/t22-/m0/s1
InChIKeyPIBUMKBQCDJDQX-QFIPXVFZSA-N
MW400.56 g/mol
LogP4.61
Rot. Bonds14

About N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide

N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide (PubChem CID 87502931) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide
PubChem CID87502931
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC NameN-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide
SMILESC#Cc1ccc(C(=O)NC(=O)[C@@H](NOCCCCCCCCCC)C(C)C)cc1
InChIInChI=1S/C24H36N2O3/c1-5-7-8-9-10-11-12-13-18-29-26-22(19(3)4)24(28)25-23(27)21-16-14-20(6-2)15-17-21/h2,14-17,19,22,26H,5,7-13,18H2,1,3-4H3,(H,25,27,28)/t22-/m0/s1
InChIKeyPIBUMKBQCDJDQX-QFIPXVFZSA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064
4-dodecoxy-N-tridecanoylbenzamide
CID 14273876
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
N-[(2S,3S)-1-(4-ethynylanilino)-3-methyl-1-oxopentan-2-yl]undecanamide
CID 59008327
butyl 4-ethynylbenzoate
CID 57247768
4-heptoxy-N-methylbenzamide
CID 3291691
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide?
The IUPAC name of N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide (CID 87502931) is N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide.
What is the SMILES notation for N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide?
The canonical SMILES for N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide is C#Cc1ccc(C(=O)NC(=O)[C@@H](NOCCCCCCCCCC)C(C)C)cc1.
What is the InChIKey of N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide?
The InChIKey is PIBUMKBQCDJDQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-5-7-8-9-10-11-12-13-18-29-26-22(19(3)4)24(28)25-23(27)21-16-14-20(6-2)15-17-21/h2,14-17,19,22,26H,5,7-13,18H2,1,3-4H3,(H,25,27,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide?
N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide has a molecular weight of 400.56 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(decoxyamino)-3-methylbutanoyl]-4-ethynylbenzamide is sourced from PubChem (CID 87502931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).