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

C23H30N4O4S — CID 10004333

IUPACN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-27(2)19-12-10-18(11-13-19)22(29)25-20(16-32-14-6-9-21(28)26-31)23(30)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20,31H,6,9,14-16H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyFWMVZXKHDIAVLA-FQEVSTJZSA-N
MW458.58 g/mol
LogP2.19
Rot. Bonds12

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

N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 10004333) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
PubChem CID10004333
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H30N4O4S/c1-27(2)19-12-10-18(11-13-19)22(29)25-20(16-32-14-6-9-21(28)26-31)23(30)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20,31H,6,9,14-16H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyFWMVZXKHDIAVLA-FQEVSTJZSA-N
XLogP2.19
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.19
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-(7-(hydroxyamino)-7-oxoheptyl)benzamide
CID 3994
SK-7041
CID 6918714
4-dimethylamino-N-(5-(2-mercaptoacetylamino)pentyl)benzamide
CID 11267278
4-(dimethylamino)-N-(6-sulfanylhexyl)benzamide
CID 11277483
4-(diethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 46199074
H-Cys-4-Abz-Met-OH
CID 9842387
4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
CID 132515051
N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
CID 134812689
4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide
CID 165430653
N-(4-carbamoylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2558823
4-amino-N-[2-[(4-aminobenzoyl)amino]propyl]benzamide
CID 3100251
4-[[2-[Ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetyl]amino]benzamide
CID 4848136

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide (CID 10004333) is N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?
The InChIKey is FWMVZXKHDIAVLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-27(2)19-12-10-18(11-13-19)22(29)25-20(16-32-14-6-9-21(28)26-31)23(30)24-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20,31H,6,9,14-16H2,1-2H3,(H,24,30)(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide?
N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 458.58 g/mol, XLogP of 2.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 10004333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).