2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide

C30H51N3O3S — CID 173285518

IUPAC2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide
SMILESCCCCCCCCCCCCC(CC(=O)NO)C(=O)N[C@H](C(=S)N(CC)c1ccccc1)C(C)CC
InChIInChI=1S/C30H51N3O3S/c1-5-8-9-10-11-12-13-14-15-17-20-25(23-27(34)32-36)29(35)31-28(24(4)6-2)30(37)33(7-3)26-21-18-16-19-22-26/h16,18-19,21-22,24-25,28,36H,5-15,17,20,23H2,1-4H3,(H,31,35)(H,32,34)/t24?,25?,28-/m0/s1
InChIKeyYMTDAYBVRRCPEE-KBMIILLGSA-N
MW533.82 g/mol
LogP7.19
Rot. Bonds20

About 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide

2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide (PubChem CID 173285518) has the molecular formula C30H51N3O3S and a molecular weight of 533.82 g/mol. Its IUPAC name is 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide
PubChem CID173285518
Molecular FormulaC30H51N3O3S
Molecular Weight533.82 g/mol
Exact Mass533.37
IUPAC Name2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide
SMILESCCCCCCCCCCCCC(CC(=O)NO)C(=O)N[C@H](C(=S)N(CC)c1ccccc1)C(C)CC
InChIInChI=1S/C30H51N3O3S/c1-5-8-9-10-11-12-13-14-15-17-20-25(23-27(34)32-36)29(35)31-28(24(4)6-2)30(37)33(7-3)26-21-18-16-19-22-26/h16,18-19,21-22,24-25,28,36H,5-15,17,20,23H2,1-4H3,(H,31,35)(H,32,34)/t24?,25?,28-/m0/s1
InChIKeyYMTDAYBVRRCPEE-KBMIILLGSA-N
XLogP7.19
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide 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

methyl (2S,3R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylpentanoate
CID 41118317
N-ethyl-N-phenyloctadecanamide
CID 151424183
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
CID 10474389
3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]-N-hydroxyheptanamide
CID 87853916
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
N'-hydroxy-N-[1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 159169934
N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide
CID 59891434
4-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-[(3R,4R)-3-methyl-5-oxoheptan-4-yl]piperazine-1-carboxamide
CID 54414517
N-hydroxy-2-pentyl-N'-phenyloctanediamide
CID 134143927
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide?
The IUPAC name of 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide (CID 173285518) is 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide?
The canonical SMILES for 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide is CCCCCCCCCCCCC(CC(=O)NO)C(=O)N[C@H](C(=S)N(CC)c1ccccc1)C(C)CC.
What is the InChIKey of 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide?
The InChIKey is YMTDAYBVRRCPEE-KBMIILLGSA-N. The full InChI is InChI=1S/C30H51N3O3S/c1-5-8-9-10-11-12-13-14-15-17-20-25(23-27(34)32-36)29(35)31-28(24(4)6-2)30(37)33(7-3)26-21-18-16-19-22-26/h16,18-19,21-22,24-25,28,36H,5-15,17,20,23H2,1-4H3,(H,31,35)(H,32,34)/t24?,25?,28-/m0/s1.
What are the key properties of 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide?
2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide has a molecular weight of 533.82 g/mol, XLogP of 7.19, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-N-[(2S)-1-(N-ethylanilino)-3-methyl-1-sulfanylidenepentan-2-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 173285518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).