(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C26H30N4O4 — CID 54582811

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccccc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H30N4O4/c1-18(19-11-13-21(14-12-19)30-17-7-15-27-30)28-25(33)23(31)24(32)26(34)29-16-6-5-10-22(29)20-8-3-2-4-9-20/h2-4,7-9,11-15,17-18,22-24,31-32H,5-6,10,16H2,1H3,(H,28,33)/t18-,22?,23-,24-/m1/s1
InChIKeyZOKQJQBCYOXVPM-XBMUXEHLSA-N
MW462.55 g/mol
LogP2.53
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54582811) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54582811
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccccc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H30N4O4/c1-18(19-11-13-21(14-12-19)30-17-7-15-27-30)28-25(33)23(31)24(32)26(34)29-16-6-5-10-22(29)20-8-3-2-4-9-20/h2-4,7-9,11-15,17-18,22-24,31-32H,5-6,10,16H2,1H3,(H,28,33)/t18-,22?,23-,24-/m1/s1
InChIKeyZOKQJQBCYOXVPM-XBMUXEHLSA-N
XLogP2.53
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54582811) is (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccccc1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is ZOKQJQBCYOXVPM-XBMUXEHLSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-18(19-11-13-21(14-12-19)30-17-7-15-27-30)28-25(33)23(31)24(32)26(34)29-16-6-5-10-22(29)20-8-3-2-4-9-20/h2-4,7-9,11-15,17-18,22-24,31-32H,5-6,10,16H2,1H3,(H,28,33)/t18-,22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 462.55 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1-yl)-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54582811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).