4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide

C26H34N4O4S — CID 11752361

IUPAC4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H34N4O4S/c1-30(2)20-14-12-19(13-15-20)25(32)28-23(17-35-16-6-11-24(31)29-34)26(33)27-22-10-5-8-18-7-3-4-9-21(18)22/h3-4,7,9,12-15,22-23,34H,5-6,8,10-11,16-17H2,1-2H3,(H,27,33)(H,28,32)(H,29,31)/t22?,23-/m0/s1
InChIKeyHDTQGDOXNFVXQB-WCSIJFPASA-N
MW498.65 g/mol
LogP3.06
Rot. Bonds11

About 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide

4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide (PubChem CID 11752361) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
PubChem CID11752361
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C26H34N4O4S/c1-30(2)20-14-12-19(13-15-20)25(32)28-23(17-35-16-6-11-24(31)29-34)26(33)27-22-10-5-8-18-7-3-4-9-21(18)22/h3-4,7,9,12-15,22-23,34H,5-6,8,10-11,16-17H2,1-2H3,(H,27,33)(H,28,32)(H,29,31)/t22?,23-/m0/s1
InChIKeyHDTQGDOXNFVXQB-WCSIJFPASA-N
XLogP3.06
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400
N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 103601650
1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
CID 19936132
N-[(2R)-4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 32745629
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]dodecanamide
CID 23624795
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
3-(dimethylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2441074
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
3-[methyl(2-methylsulfanylethyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71855495
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide (CID 11752361) is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide is CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide?
The InChIKey is HDTQGDOXNFVXQB-WCSIJFPASA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-30(2)20-14-12-19(13-15-20)25(32)28-23(17-35-16-6-11-24(31)29-34)26(33)27-22-10-5-8-18-7-3-4-9-21(18)22/h3-4,7,9,12-15,22-23,34H,5-6,8,10-11,16-17H2,1-2H3,(H,27,33)(H,28,32)(H,29,31)/t22?,23-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide?
4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide has a molecular weight of 498.65 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 11752361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).