benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate

C29H28INO5 — CID 10952116

IUPACbenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)/C(=I\c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28INO5/c1-18(25-23(19(2)32)28(34)31-25)26(33)24(30-22-16-10-5-11-17-22)29(35)36-27(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19,23,25,27,32H,1-2H3,(H,31,34)/t18-,19-,23-,25-/m1/s1
InChIKeyLFUWYUWTHLOHFQ-AMZPDFMZSA-N
MW597.45 g/mol
LogP4.03
Rot. Bonds9

About benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate

benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate (PubChem CID 10952116) has the molecular formula C29H28INO5 and a molecular weight of 597.45 g/mol. Its IUPAC name is benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate.

Molecular Properties

Compound Namebenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate
PubChem CID10952116
Molecular FormulaC29H28INO5
Molecular Weight597.45 g/mol
Exact Mass597.10
IUPAC Namebenzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate
SMILESC[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)/C(=I\c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28INO5/c1-18(25-23(19(2)32)28(34)31-25)26(33)24(30-22-16-10-5-11-17-22)29(35)36-27(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19,23,25,27,32H,1-2H3,(H,31,34)/t18-,19-,23-,25-/m1/s1
InChIKeyLFUWYUWTHLOHFQ-AMZPDFMZSA-N
XLogP4.03
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R)-3-[(1S)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoic acid
CID 175279308
2-[(2S,3R)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]propanoic acid
CID 175279299
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
2-[4-oxo-3-(1-phenylmethoxyethyl)azetidin-2-yl]propanoic acid
CID 19933355
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl 3,3-dimethylaziridine-2-carboxylate
CID 162933415
benzhydryl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
CID 122219133
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
benzhydryl 2,2-dihydroxyacetate
CID 11076121
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
CID 122447696
benzhydryl (2R)-2-chloropropanoate
CID 14524946

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate?
The IUPAC name of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate (CID 10952116) is benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate.
What is the SMILES notation for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate?
The canonical SMILES for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate is C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)/C(=I\c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate?
The InChIKey is LFUWYUWTHLOHFQ-AMZPDFMZSA-N. The full InChI is InChI=1S/C29H28INO5/c1-18(25-23(19(2)32)28(34)31-25)26(33)24(30-22-16-10-5-11-17-22)29(35)36-27(20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-19,23,25,27,32H,1-2H3,(H,31,34)/t18-,19-,23-,25-/m1/s1.
What are the key properties of benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate?
benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate has a molecular weight of 597.45 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(phenyl-λ3-iodanylidene)pentanoate is sourced from PubChem (CID 10952116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).