2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid

C34H37F2N3O7S — CID 66842850

IUPAC2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C34H37F2N3O7S/c1-34(2,3)16-26(33(44)45)38-28(41)17-37-29(42)18-46-25-14-6-21(7-15-25)30-31(32(43)39(30)24-12-10-23(36)11-13-24)47-19-27(40)20-4-8-22(35)9-5-20/h4-15,26-27,30-31,40H,16-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t26?,27?,30-,31-/m1/s1
InChIKeyLICUCJILNQYMRF-XDFMLORLSA-N
MW669.75 g/mol
LogP4.39
Rot. Bonds14

About 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid

2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 66842850) has the molecular formula C34H37F2N3O7S and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
PubChem CID66842850
Molecular FormulaC34H37F2N3O7S
Molecular Weight669.75 g/mol
Exact Mass669.23
IUPAC Name2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C34H37F2N3O7S/c1-34(2,3)16-26(33(44)45)38-28(41)17-37-29(42)18-46-25-14-6-21(7-15-25)30-31(32(43)39(30)24-12-10-23(36)11-13-24)47-19-27(40)20-4-8-22(35)9-5-20/h4-15,26-27,30-31,40H,16-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t26?,27?,30-,31-/m1/s1
InChIKeyLICUCJILNQYMRF-XDFMLORLSA-N
XLogP4.39
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.75
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-trimethylsilylpropanoic acid
CID 66847555
(2S)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid
CID 66842833
(2S)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 90708152
(2S,3S)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 66843071
(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 66842704
(2R)-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 66843029
(2R)-2-[[2-[[2-[4-[(3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 11787109
(2R)-2-cyclohexyl-2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
CID 66843232
(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid
CID 66843126
(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 67271359
(2R)-2-amino-3-ethyl-6-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-5-oxohexanoic acid
CID 67274110
(2S)-2-[[(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 66843108

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid (CID 66842850) is 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)CC(NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is LICUCJILNQYMRF-XDFMLORLSA-N. The full InChI is InChI=1S/C34H37F2N3O7S/c1-34(2,3)16-26(33(44)45)38-28(41)17-37-29(42)18-46-25-14-6-21(7-15-25)30-31(32(43)39(30)24-12-10-23(36)11-13-24)47-19-27(40)20-4-8-22(35)9-5-20/h4-15,26-27,30-31,40H,16-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t26?,27?,30-,31-/m1/s1.
What are the key properties of 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid?
2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 669.75 g/mol, XLogP of 4.39, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 66842850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).