(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

C40H39F2N3O8S — CID 66842785

IUPAC(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
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C40H39F2N3O8S/c1-40(2,3)53-21-31(39(50)51)43-37(48)34(25-7-5-4-6-8-25)44-33(47)22-52-30-19-11-26(12-20-30)35-36(38(49)45(35)29-17-15-28(42)16-18-29)54-23-32(46)24-9-13-27(41)14-10-24/h4-20,31,34-36H,21-23H2,1-3H3,(H,43,48)(H,44,47)(H,50,51)/t31-,34+,35?,36?/m0/s1
InChIKeyVDUJYHTYWDLPRL-GPCNUERMSA-N
MW759.83 g/mol
LogP5.66
Rot. Bonds16

About (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

(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 (PubChem CID 66842785) has the molecular formula C40H39F2N3O8S and a molecular weight of 759.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66842785
Molecular FormulaC40H39F2N3O8S
Molecular Weight759.83 g/mol
Exact Mass759.24
IUPAC Name(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
SMILESCC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C40H39F2N3O8S/c1-40(2,3)53-21-31(39(50)51)43-37(48)34(25-7-5-4-6-8-25)44-33(47)22-52-30-19-11-26(12-20-30)35-36(38(49)45(35)29-17-15-28(42)16-18-29)54-23-32(46)24-9-13-27(41)14-10-24/h4-20,31,34-36H,21-23H2,1-3H3,(H,43,48)(H,44,47)(H,50,51)/t31-,34+,35?,36?/m0/s1
InChIKeyVDUJYHTYWDLPRL-GPCNUERMSA-N
XLogP5.66
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.83
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC[C@H](NC(=O)[C@H](NC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)c1ccccc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VDUJYHTYWDLPRL-GPCNUERMSA-N. The full InChI is InChI=1S/C40H39F2N3O8S/c1-40(2,3)53-21-31(39(50)51)43-37(48)34(25-7-5-4-6-8-25)44-33(47)22-52-30-19-11-26(12-20-30)35-36(38(49)45(35)29-17-15-28(42)16-18-29)54-23-32(46)24-9-13-27(41)14-10-24/h4-20,31,34-36H,21-23H2,1-3H3,(H,43,48)(H,44,47)(H,50,51)/t31-,34+,35?,36?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 759.83 g/mol, XLogP of 5.66, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66842785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).