4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide

C22H29N5O4S — CID 11259692

IUPAC4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
SMILESCc1ccnc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H29N5O4S/c1-15-10-11-23-19(13-15)25-22(30)18(14-32-12-4-5-20(28)26-31)24-21(29)16-6-8-17(9-7-16)27(2)3/h6-11,13,18,31H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,28)(H,23,25,30)/t18-/m0/s1
InChIKeyYUAAMQVCOBATKG-SFHVURJKSA-N
MW459.57 g/mol
LogP2.21
Rot. Bonds11

About 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide

4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide (PubChem CID 11259692) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
PubChem CID11259692
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
SMILESCc1ccnc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C22H29N5O4S/c1-15-10-11-23-19(13-15)25-22(30)18(14-32-12-4-5-20(28)26-31)24-21(29)16-6-8-17(9-7-16)27(2)3/h6-11,13,18,31H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,28)(H,23,25,30)/t18-/m0/s1
InChIKeyYUAAMQVCOBATKG-SFHVURJKSA-N
XLogP2.21
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxo-1-(4-phenylanilino)propan-2-yl]benzamide
CID 11466533
N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
CID 85148519
2-(dimethylamino)-N-(4-methyl-2-pyridinyl)butanamide
CID 71847661
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
N-[(2S)-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 41083862
N-(4-methyl-2-pyridinyl)undecanamide
CID 3659858
N-(4-methyl-2-pyridinyl)-4-(pentanoylamino)benzamide
CID 4630518
2-ethyl-N-(4-methyl-2-pyridinyl)butanamide
CID 849589
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
2-methyl-N-[(2R)-4-methyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
CID 35028557
methyl (2S)-2-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]propanoate
CID 95294721
N-[2-[methyl-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]benzamide
CID 56523143

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide (CID 11259692) is 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide is Cc1ccnc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is YUAAMQVCOBATKG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-15-10-11-23-19(13-15)25-22(30)18(14-32-12-4-5-20(28)26-31)24-21(29)16-6-8-17(9-7-16)27(2)3/h6-11,13,18,31H,4-5,12,14H2,1-3H3,(H,24,29)(H,26,28)(H,23,25,30)/t18-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide?
4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(2R)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-[(4-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 11259692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).