(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C25H25ClN4O4 — CID 54582810

IUPAC(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2-12,14-16,21-23,31-32H,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
InChIKeyGZGYPOLQWKTPLV-HKDUHGGJSA-N
MW480.95 g/mol
LogP2.56
Rot. Bonds7

About (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54582810) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54582810
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2-12,14-16,21-23,31-32H,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
InChIKeyGZGYPOLQWKTPLV-HKDUHGGJSA-N
XLogP2.56
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54582810) is (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is GZGYPOLQWKTPLV-HKDUHGGJSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2-12,14-16,21-23,31-32H,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 480.95 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2R)-2-(3-chlorophenyl)-2,5-dihydropyrrol-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54582810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).