(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C22H30N4O4 — CID 135693200

IUPAC(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C)no1
InChIInChI=1S/C22H30N4O4/c1-5-9-17(21(28)25-29)18(12-14(2)3)20(27)24-19(22-23-15(4)26-30-22)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,29H,1,9,12-13H2,2-4H3,(H,24,27)(H,25,28)/t17-,18-,19+/m1/s1
InChIKeyMVAHKXOUWDLOMX-QRVBRYPASA-N
MW414.51 g/mol
LogP3.14
Rot. Bonds11

About (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 135693200) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID135693200
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C)no1
InChIInChI=1S/C22H30N4O4/c1-5-9-17(21(28)25-29)18(12-14(2)3)20(27)24-19(22-23-15(4)26-30-22)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,29H,1,9,12-13H2,2-4H3,(H,24,27)(H,25,28)/t17-,18-,19+/m1/s1
InChIKeyMVAHKXOUWDLOMX-QRVBRYPASA-N
XLogP3.14
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051
(2S)-N-hydroxy-5-methyl-N-[[(1S)-2-phenyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl]-2-prop-2-enylhexanamide
CID 87266396
3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 70153736
(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 59117554
3,5-dichloro-2,4-dihydroxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]benzamide
CID 59901919
3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 22949329
(2S,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
CID 135582726
[2-(1H-indol-3-yl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic acid
CID 68787766
2-chloro-N-[1-(1,3-oxazol-2-yl)-2-phenylethyl]propanamide
CID 146098695
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]furan-2-carboxamide
CID 120868514
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120868474
(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 135681453

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 135693200) is (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CC[C@@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)c1nc(C)no1.
What is the InChIKey of (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is MVAHKXOUWDLOMX-QRVBRYPASA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-9-17(21(28)25-29)18(12-14(2)3)20(27)24-19(22-23-15(4)26-30-22)13-16-10-7-6-8-11-16/h5-8,10-11,14,17-19,29H,1,9,12-13H2,2-4H3,(H,24,27)(H,25,28)/t17-,18-,19+/m1/s1.
What are the key properties of (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 414.51 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-hydroxy-N'-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 135693200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).