(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]-3-phenylpropanoic acid

C36H31F2N3O7S — CID 66843305

IUPAC(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]-3-phenylpropanoic acid
SMILESO=C(COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H31F2N3O7S/c37-25-10-6-23(7-11-25)30(42)21-49-34-33(41(35(34)45)27-14-12-26(38)13-15-27)24-8-16-28(17-9-24)48-20-32(44)39-19-31(43)40-29(36(46)47)18-22-4-2-1-3-5-22/h1-17,29,33-34H,18-21H2,(H,39,44)(H,40,43)(H,46,47)/t29-,33+,34+/m0/s1
InChIKeyNVESDJHIYJVNHA-AQEWBBHDSA-N
MW687.72 g/mol
LogP4.34
Rot. Bonds15

About (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]-3-phenylpropanoic acid

(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]-3-phenylpropanoic acid (PubChem CID 66843305) has the molecular formula C36H31F2N3O7S and a molecular weight of 687.72 g/mol. Its IUPAC name is (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]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(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]-3-phenylpropanoic acid
PubChem CID66843305
Molecular FormulaC36H31F2N3O7S
Molecular Weight687.72 g/mol
Exact Mass687.19
IUPAC Name(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]-3-phenylpropanoic acid
SMILESO=C(COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C36H31F2N3O7S/c37-25-10-6-23(7-11-25)30(42)21-49-34-33(41(35(34)45)27-14-12-26(38)13-15-27)24-8-16-28(17-9-24)48-20-32(44)39-19-31(43)40-29(36(46)47)18-22-4-2-1-3-5-22/h1-17,29,33-34H,18-21H2,(H,39,44)(H,40,43)(H,46,47)/t29-,33+,34+/m0/s1
InChIKeyNVESDJHIYJVNHA-AQEWBBHDSA-N
XLogP4.34
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.72
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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]-3-phenylpropanoic acid with MolForge

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Related Compounds

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)-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
2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
CID 69142492
2-[[2-[4-[1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetic acid
CID 77195354
(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-[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
(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
(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]-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

Frequently Asked Questions

What is the IUPAC name of (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]-3-phenylpropanoic acid?
The IUPAC name of (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]-3-phenylpropanoic acid (CID 66843305) is (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]-3-phenylpropanoic acid.
What is the SMILES notation for (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]-3-phenylpropanoic acid?
The canonical SMILES for (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]-3-phenylpropanoic acid is O=C(COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (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]-3-phenylpropanoic acid?
The InChIKey is NVESDJHIYJVNHA-AQEWBBHDSA-N. The full InChI is InChI=1S/C36H31F2N3O7S/c37-25-10-6-23(7-11-25)30(42)21-49-34-33(41(35(34)45)27-14-12-26(38)13-15-27)24-8-16-28(17-9-24)48-20-32(44)39-19-31(43)40-29(36(46)47)18-22-4-2-1-3-5-22/h1-17,29,33-34H,18-21H2,(H,39,44)(H,40,43)(H,46,47)/t29-,33+,34+/m0/s1.
What are the key properties of (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]-3-phenylpropanoic acid?
(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]-3-phenylpropanoic acid has a molecular weight of 687.72 g/mol, XLogP of 4.34, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-3-phenylpropanoic acid is sourced from PubChem (CID 66843305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).