[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium

C25H35N3O3S — CID 175789639

IUPAC[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium
SMILESCC(C)CC(C)(C)[S+]([O-])N[C@H](c1ccc(C(=O)NNC(=O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H35N3O3S/c1-17(2)16-25(5,6)32(31)28-22(18(3)4)19-12-14-21(15-13-19)24(30)27-26-23(29)20-10-8-7-9-11-20/h7-15,17-18,22,28H,16H2,1-6H3,(H,26,29)(H,27,30)/t22-,32?/m0/s1
InChIKeyBZNDWZIIVOENAP-LCUARMQBSA-N
MW457.64 g/mol
LogP4.54
Rot. Bonds9

About [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium

[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium (PubChem CID 175789639) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium.

Molecular Properties

Compound Name[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium
PubChem CID175789639
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium
SMILESCC(C)CC(C)(C)[S+]([O-])N[C@H](c1ccc(C(=O)NNC(=O)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C25H35N3O3S/c1-17(2)16-25(5,6)32(31)28-22(18(3)4)19-12-14-21(15-13-19)24(30)27-26-23(29)20-10-8-7-9-11-20/h7-15,17-18,22,28H,16H2,1-6H3,(H,26,29)(H,27,30)/t22-,32?/m0/s1
InChIKeyBZNDWZIIVOENAP-LCUARMQBSA-N
XLogP4.54
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium with MolForge

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Related Compounds

N-(4-methyl-2-phenylpentan-2-yl)benzamide
CID 91484527
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129569
(2S)-2-benzamido-2-(hydroxymethyl)-4-methylpentanoate
CID 7167590
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
N'-(3,3-dimethylbutanoyl)benzohydrazide
CID 24654425
4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
N-[(1S)-2-methyl-1-phenylpropyl]-4-phenylbenzamide
CID 6594177
N'-[(2R)-3-methylbutan-2-yl]benzohydrazide
CID 134967079
N'-[(2R)-4-methylpentan-2-yl]benzohydrazide
CID 134953051
N'-(2-amino-3-methylbutanoyl)benzohydrazide
CID 82116600
N'-(2,2-dimethylbutanoyl)benzohydrazide
CID 129281767
4-chloro-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050596

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium?
The IUPAC name of [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium (CID 175789639) is [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium.
What is the SMILES notation for [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium?
The canonical SMILES for [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium is CC(C)CC(C)(C)[S+]([O-])N[C@H](c1ccc(C(=O)NNC(=O)c2ccccc2)cc1)C(C)C.
What is the InChIKey of [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium?
The InChIKey is BZNDWZIIVOENAP-LCUARMQBSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-17(2)16-25(5,6)32(31)28-22(18(3)4)19-12-14-21(15-13-19)24(30)27-26-23(29)20-10-8-7-9-11-20/h7-15,17-18,22,28H,16H2,1-6H3,(H,26,29)(H,27,30)/t22-,32?/m0/s1.
What are the key properties of [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium?
[[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium has a molecular weight of 457.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[4-(benzamidocarbamoyl)phenyl]-2-methylpropyl]amino]-(2,4-dimethylpentan-2-yl)-oxidosulfanium is sourced from PubChem (CID 175789639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).