(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide

C20H29N5O4 — CID 177107749

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)c2n[nH]c(=O)o2)CC1
InChIInChI=1S/C20H29N5O4/c1-13-7-9-25(10-8-13)12-16(19-23-24-20(28)29-19)22-18(27)17(26)15(21)11-14-5-3-2-4-6-14/h2-6,13,15-17,26H,7-12,21H2,1H3,(H,22,27)(H,24,28)/t15-,16-,17+/m1/s1
InChIKeyPKFDGMBDHNESQZ-ZACQAIPSSA-N
MW403.48 g/mol
LogP0.18
Rot. Bonds8

About (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide

(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide (PubChem CID 177107749) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide
PubChem CID177107749
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide
SMILESCC1CCN(C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)c2n[nH]c(=O)o2)CC1
InChIInChI=1S/C20H29N5O4/c1-13-7-9-25(10-8-13)12-16(19-23-24-20(28)29-19)22-18(27)17(26)15(21)11-14-5-3-2-4-6-14/h2-6,13,15-17,26H,7-12,21H2,1H3,(H,22,27)(H,24,28)/t15-,16-,17+/m1/s1
InChIKeyPKFDGMBDHNESQZ-ZACQAIPSSA-N
XLogP0.18
TPSA137.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide with MolForge

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-[(1R)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-4-phenylbutanamide
CID 177107752
(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
CID 176511232
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
3-amino-2-hydroxy-N-[(2S)-1-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]-4-phenylbutanamide;methanol
CID 172569324
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2R)-2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 78984703
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
1-(4-methylpiperidin-1-yl)-4-phenylbutan-2-amine
CID 114929474
2-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119845072
(2S)-2-amino-N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 14837100

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide (CID 177107749) is (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide is CC1CCN(C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc2ccccc2)c2n[nH]c(=O)o2)CC1.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide?
The InChIKey is PKFDGMBDHNESQZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-13-7-9-25(10-8-13)12-16(19-23-24-20(28)29-19)22-18(27)17(26)15(21)11-14-5-3-2-4-6-14/h2-6,13,15-17,26H,7-12,21H2,1H3,(H,22,27)(H,24,28)/t15-,16-,17+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide?
(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide has a molecular weight of 403.48 g/mol, XLogP of 0.18, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide is sourced from PubChem (CID 177107749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).