(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

C21H30N4O5 — CID 135681453

IUPAC(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C21H30N4O5/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)20-23-17(25-30-20)13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/t14-,15-,16+/m0/s1
InChIKeyPUZNYIIREVTPSE-HRCADAONSA-N
MW418.49 g/mol
LogP2.47
Rot. Bonds8

About (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 135681453) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
PubChem CID135681453
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C)[C@H](O)C(=O)NO
InChIInChI=1S/C21H30N4O5/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)20-23-17(25-30-20)13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/t14-,15-,16+/m0/s1
InChIKeyPUZNYIIREVTPSE-HRCADAONSA-N
XLogP2.47
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10237962
(3S)-3-[[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]carbamoyl]nonadecanoic acid
CID 122411362
(2R,3S)-N-[(1S)-2,2-dimethyl-1-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide
CID 10126693
N-[(1S)-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]acetamide
CID 71377168
2-(4-chlorophenoxy)-N-[2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]acetamide
CID 118984908
2,2-dimethyl-N-[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 7449710
(2R)-2-(cyclopentylmethyl)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3-[formyl(hydroxy)amino]propanamide
CID 10216622
benzyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 59050280
(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanol
CID 66264576
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 63345406
3-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63345367
(2S,3R)-N,2-dihydroxy-N'-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-3-(2-methylpropyl)butanediamide
CID 57016824

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (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) is (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](C(=O)N[C@H](c1nc(-c2ccccc2)no1)C(C)(C)C)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is PUZNYIIREVTPSE-HRCADAONSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-12(2)11-14(15(26)19(28)24-29)18(27)22-16(21(3,4)5)20-23-17(25-30-20)13-9-7-6-8-10-13/h6-10,12,14-16,26,29H,11H2,1-5H3,(H,22,27)(H,24,28)/t14-,15-,16+/m0/s1.
What are the key properties of (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide?
(2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 418.49 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1S)-2,2-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 135681453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).