(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide

C22H32N2O6 — CID 159197025

IUPAC(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCCC(=O)Nc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C22H32N2O6/c1-4-5-19(28)24-16-9-6-15(7-10-16)8-11-17(26)18(27)12-13-23-21(30)20(29)22(2,3)14-25/h6-7,9-10,20,25,29H,4-5,8,11-14H2,1-3H3,(H,23,30)(H,24,28)/t20-/m0/s1
InChIKeyWITMMSBOWRANES-FQEVSTJZSA-N
MW420.51 g/mol
LogP1.38
Rot. Bonds13

About (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide

(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 159197025) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID159197025
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCCCC(=O)Nc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1
InChIInChI=1S/C22H32N2O6/c1-4-5-19(28)24-16-9-6-15(7-10-16)8-11-17(26)18(27)12-13-23-21(30)20(29)22(2,3)14-25/h6-7,9-10,20,25,29H,4-5,8,11-14H2,1-3H3,(H,23,30)(H,24,28)/t20-/m0/s1
InChIKeyWITMMSBOWRANES-FQEVSTJZSA-N
XLogP1.38
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,4-dihydroxy-N-[6-[4-(2-methoxyethoxy)phenyl]-3,4-dioxohexyl]-3,3-dimethylbutanamide
CID 152816433
N-[4-[[4-(ethylcarbamoylamino)phenyl]methylamino]-3,4-dioxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 123259068
(2R)-N-[2-(4-chlorophenyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 125469715
(2R)-N-[3-(benzylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172418
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
N-[4-[2-(4-chlorophenyl)ethylamino]phenyl]butanamide
CID 112984106
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
(Z)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 67795725
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-[methyl(2-phenylethyl)amino]-3-oxopropyl]butanamide
CID 155543448
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide (CID 159197025) is (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide is CCCC(=O)Nc1ccc(CCC(=O)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO)cc1.
What is the InChIKey of (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is WITMMSBOWRANES-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-4-5-19(28)24-16-9-6-15(7-10-16)8-11-17(26)18(27)12-13-23-21(30)20(29)22(2,3)14-25/h6-7,9-10,20,25,29H,4-5,8,11-14H2,1-3H3,(H,23,30)(H,24,28)/t20-/m0/s1.
What are the key properties of (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide?
(2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 420.51 g/mol, XLogP of 1.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6-[4-(butanoylamino)phenyl]-3,4-dioxohexyl]-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 159197025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).