(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C25H28N4O4 — CID 58751924

IUPAC(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H28N4O4/c1-17(18-9-11-20(12-10-18)28-15-13-26-16-28)27-24(32)22(30)23(31)25(33)29-14-5-8-21(29)19-6-3-2-4-7-19/h2-4,6-7,9-13,15-17,21-23,30-31H,5,8,14H2,1H3,(H,27,32)/t17-,21+,22+,23+/m0/s1
InChIKeyADRBRJOICNUKGX-XCYUPCBOSA-N
MW448.52 g/mol
LogP2.13
Rot. Bonds7

About (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 58751924) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID58751924
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H28N4O4/c1-17(18-9-11-20(12-10-18)28-15-13-26-16-28)27-24(32)22(30)23(31)25(33)29-14-5-8-21(29)19-6-3-2-4-7-19/h2-4,6-7,9-13,15-17,21-23,30-31H,5,8,14H2,1H3,(H,27,32)/t17-,21+,22+,23+/m0/s1
InChIKeyADRBRJOICNUKGX-XCYUPCBOSA-N
XLogP2.13
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
(2R,3R)-2,3-dihydroxy-4-[(2R)-2-(2-methyl-3,4-dihydropyrazol-5-yl)pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
CID 70931085
(2S)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylmorpholine-4-carboxamide
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(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-phenylbutanamide
CID 35061240
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 124828528
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2-cyclopentyl-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 27811841
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
tert-butyl (3R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 58751924) is (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is C[C@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is ADRBRJOICNUKGX-XCYUPCBOSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-17(18-9-11-20(12-10-18)28-15-13-26-16-28)27-24(32)22(30)23(31)25(33)29-14-5-8-21(29)19-6-3-2-4-7-19/h2-4,6-7,9-13,15-17,21-23,30-31H,5,8,14H2,1H3,(H,27,32)/t17-,21+,22+,23+/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2R,3R)-2,3-dihydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 448.52 g/mol, XLogP of 2.13, 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-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 58751924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).