2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide

C17H31N3O7S — CID 123543133

IUPAC2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O7S/c1-17(2,11-21)14(23)16(25)18-7-4-13(22)15(24)19-10-12-5-8-20(9-6-12)28(3,26)27/h12,14,21,23H,4-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyGABFEGJABIDBTQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP-1.77
Rot. Bonds10

About 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide

2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide (PubChem CID 123543133) has the molecular formula C17H31N3O7S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide
PubChem CID123543133
Molecular FormulaC17H31N3O7S
Molecular Weight421.52 g/mol
Exact Mass421.19
IUPAC Name2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O7S/c1-17(2,11-21)14(23)16(25)18-7-4-13(22)15(24)19-10-12-5-8-20(9-6-12)28(3,26)27/h12,14,21,23H,4-11H2,1-3H3,(H,18,25)(H,19,24)
InChIKeyGABFEGJABIDBTQ-UHFFFAOYSA-N
XLogP-1.77
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-(cyclohexylmethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172000
(2R)-N-[4-(cyclohexylmethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25169721
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 154385083
N-[4-(benzylamino)-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 118272081
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
CID 172837539
CID 172837539
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
dicalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydride
CID 173070282
tert-butyl N-[3-[[N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885840
N-[(1-methylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990361
2-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]ethanesulfonic acid
CID 21118785

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide (CID 123543133) is 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide is CC(C)(CO)C(O)C(=O)NCCC(=O)C(=O)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide?
The InChIKey is GABFEGJABIDBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O7S/c1-17(2,11-21)14(23)16(25)18-7-4-13(22)15(24)19-10-12-5-8-20(9-6-12)28(3,26)27/h12,14,21,23H,4-11H2,1-3H3,(H,18,25)(H,19,24).
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide?
2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide has a molecular weight of 421.52 g/mol, XLogP of -1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethyl-N-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-3,4-dioxobutyl]butanamide is sourced from PubChem (CID 123543133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).