(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid

C63H63F4N5O14S2 — CID 87177423

IUPAC(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.CC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C33H35F2N3O8S.C30H28F2N2O6S/c1-18(2)28(31(42)36-25(15-39)33(44)45)37-27(41)16-46-24-13-5-20(6-14-24)29-30(32(43)38(29)23-11-9-22(35)10-12-23)47-17-26(40)19-3-7-21(34)8-4-19;1-17(2)26(30(38)39)33-25(36)15-40-23-13-5-19(6-14-23)27-28(29(37)34(27)22-11-9-21(32)10-12-22)41-16-24(35)18-3-7-20(31)8-4-18/h3-14,18,25-26,28-30,39-40H,15-17H2,1-2H3,(H,36,42)(H,37,41)(H,44,45);3-14,17,26-28H,15-16H2,1-2H3,(H,33,36)(H,38,39)/t25-,26?,28+,29+,30+;26-,27-,28-/m01/s1
InChIKeyRGLCZPZUDHSXJG-SOFAHFEXSA-N
MW1254.34 g/mol
LogP7.61
Rot. Bonds27

About (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid

(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid (PubChem CID 87177423) has the molecular formula C63H63F4N5O14S2 and a molecular weight of 1254.34 g/mol. Its IUPAC name is (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
PubChem CID87177423
Molecular FormulaC63H63F4N5O14S2
Molecular Weight1254.34 g/mol
Exact Mass1253.37
IUPAC Name(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.CC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C33H35F2N3O8S.C30H28F2N2O6S/c1-18(2)28(31(42)36-25(15-39)33(44)45)37-27(41)16-46-24-13-5-20(6-14-24)29-30(32(43)38(29)23-11-9-22(35)10-12-23)47-17-26(40)19-3-7-21(34)8-4-19;1-17(2)26(30(38)39)33-25(36)15-40-23-13-5-19(6-14-23)27-28(29(37)34(27)22-11-9-21(32)10-12-22)41-16-24(35)18-3-7-20(31)8-4-18/h3-14,18,25-26,28-30,39-40H,15-17H2,1-2H3,(H,36,42)(H,37,41)(H,44,45);3-14,17,26-28H,15-16H2,1-2H3,(H,33,36)(H,38,39)/t25-,26?,28+,29+,30+;26-,27-,28-/m01/s1
InChIKeyRGLCZPZUDHSXJG-SOFAHFEXSA-N
XLogP7.61
TPSA278.51 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.34
LogP ≤ 57.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(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)-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-[[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
2-[[2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 77195334
(2R)-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]-3-hydroxypropanoic acid
CID 66842765
(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
(2S)-3-hydroxy-2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
CID 87176287
(2S)-2-[[(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 66842785
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)-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

Frequently Asked Questions

What is the IUPAC name of (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid (CID 87177423) is (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.CC(C)[C@@H](NC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is RGLCZPZUDHSXJG-SOFAHFEXSA-N. The full InChI is InChI=1S/C33H35F2N3O8S.C30H28F2N2O6S/c1-18(2)28(31(42)36-25(15-39)33(44)45)37-27(41)16-46-24-13-5-20(6-14-24)29-30(32(43)38(29)23-11-9-22(35)10-12-23)47-17-26(40)19-3-7-21(34)8-4-19;1-17(2)26(30(38)39)33-25(36)15-40-23-13-5-19(6-14-23)27-28(29(37)34(27)22-11-9-21(32)10-12-22)41-16-24(35)18-3-7-20(31)8-4-18/h3-14,18,25-26,28-30,39-40H,15-17H2,1-2H3,(H,36,42)(H,37,41)(H,44,45);3-14,17,26-28H,15-16H2,1-2H3,(H,33,36)(H,38,39)/t25-,26?,28+,29+,30+;26-,27-,28-/m01/s1.
What are the key properties of (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid?
(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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 1254.34 g/mol, XLogP of 7.61, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid;(2R)-2-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87177423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).