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

C24H33N5O4S — CID 11465922

IUPAC4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide
SMILESCN(C)c1ccc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H33N5O4S/c1-28(2)19-11-7-17(8-12-19)23(31)26-21(16-34-15-5-6-22(30)27-33)24(32)25-18-9-13-20(14-10-18)29(3)4/h7-14,21,33H,5-6,15-16H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyIQZPVQCMOAFVJC-NRFANRHFSA-N
MW487.63 g/mol
LogP2.57
Rot. Bonds12

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

4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide (PubChem CID 11465922) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide
PubChem CID11465922
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide
SMILESCN(C)c1ccc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H33N5O4S/c1-28(2)19-11-7-17(8-12-19)23(31)26-21(16-34-15-5-6-22(30)27-33)24(32)25-18-9-13-20(14-10-18)29(3)4/h7-14,21,33H,5-6,15-16H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyIQZPVQCMOAFVJC-NRFANRHFSA-N
XLogP2.57
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide (CID 11465922) is 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide is CN(C)c1ccc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide?
The InChIKey is IQZPVQCMOAFVJC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-28(2)19-11-7-17(8-12-19)23(31)26-21(16-34-15-5-6-22(30)27-33)24(32)25-18-9-13-20(14-10-18)29(3)4/h7-14,21,33H,5-6,15-16H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)/t21-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide?
4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide has a molecular weight of 487.63 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(2R)-1-[4-(dimethylamino)anilino]-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 11465922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).