(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

C33H35F2N3O7S — CID 67274110

IUPAC(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
SMILESCCC(CC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C33H35F2N3O7S/c1-2-19(29(36)33(43)44)15-25(39)16-37-28(41)17-45-26-13-5-21(6-14-26)30-31(32(42)38(30)24-11-9-23(35)10-12-24)46-18-27(40)20-3-7-22(34)8-4-20/h3-14,19,27,29-31,40H,2,15-18,36H2,1H3,(H,37,41)(H,43,44)/t19?,27-,29+,30+,31+/m0/s1
InChIKeySWFMDZDEZZPCDD-ILMHNUBISA-N
MW655.72 g/mol
LogP3.78
Rot. Bonds16

About (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

(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 (PubChem CID 67274110) has the molecular formula C33H35F2N3O7S and a molecular weight of 655.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67274110
Molecular FormulaC33H35F2N3O7S
Molecular Weight655.72 g/mol
Exact Mass655.22
IUPAC Name(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
SMILESCCC(CC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C33H35F2N3O7S/c1-2-19(29(36)33(43)44)15-25(39)16-37-28(41)17-45-26-13-5-21(6-14-26)30-31(32(42)38(30)24-11-9-23(35)10-12-24)46-18-27(40)20-3-7-22(34)8-4-20/h3-14,19,27,29-31,40H,2,15-18,36H2,1H3,(H,37,41)(H,43,44)/t19?,27-,29+,30+,31+/m0/s1
InChIKeySWFMDZDEZZPCDD-ILMHNUBISA-N
XLogP3.78
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.72
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
(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-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid
CID 66843411
(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
(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-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)-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
(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
(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
(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
(2R)-2-amino-6-[[2-[[2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)-2-hydroxyethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]hexanoic acid
CID 66842796

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)[C@@H](N)C(=O)O.
What is the InChIKey of (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?
The InChIKey is SWFMDZDEZZPCDD-ILMHNUBISA-N. The full InChI is InChI=1S/C33H35F2N3O7S/c1-2-19(29(36)33(43)44)15-25(39)16-37-28(41)17-45-26-13-5-21(6-14-26)30-31(32(42)38(30)24-11-9-23(35)10-12-24)46-18-27(40)20-3-7-22(34)8-4-20/h3-14,19,27,29-31,40H,2,15-18,36H2,1H3,(H,37,41)(H,43,44)/t19?,27-,29+,30+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.72 g/mol, XLogP of 3.78, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67274110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).