(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

C33H35F2N3O7S — CID 66843071

IUPAC(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
SMILESCC[C@H](C)[C@H](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/C33H35F2N3O7S/c1-3-19(2)29(33(43)44)37-27(40)16-36-28(41)17-45-25-14-6-21(7-15-25)30-31(32(42)38(30)24-12-10-23(35)11-13-24)46-18-26(39)20-4-8-22(34)9-5-20/h4-15,19,26,29-31,39H,3,16-18H2,1-2H3,(H,36,41)(H,37,40)(H,43,44)/t19-,26?,29-,30+,31+/m0/s1
InChIKeyVCMGLHHIBDIWJC-PNGGFXGUSA-N
MW655.72 g/mol
LogP4.00
Rot. Bonds15

About (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

(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 (PubChem CID 66843071) has the molecular formula C33H35F2N3O7S and a molecular weight of 655.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66843071
Molecular FormulaC33H35F2N3O7S
Molecular Weight655.72 g/mol
Exact Mass655.22
IUPAC Name(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
SMILESCC[C@H](C)[C@H](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/C33H35F2N3O7S/c1-3-19(2)29(33(43)44)37-27(40)16-36-28(41)17-45-25-14-6-21(7-15-25)30-31(32(42)38(30)24-12-10-23(35)11-13-24)46-18-26(39)20-4-8-22(34)9-5-20/h4-15,19,26,29-31,39H,3,16-18H2,1-2H3,(H,36,41)(H,37,40)(H,43,44)/t19-,26?,29-,30+,31+/m0/s1
InChIKeyVCMGLHHIBDIWJC-PNGGFXGUSA-N
XLogP4.00
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.72
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](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 (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?
The InChIKey is VCMGLHHIBDIWJC-PNGGFXGUSA-N. The full InChI is InChI=1S/C33H35F2N3O7S/c1-3-19(2)29(33(43)44)37-27(40)16-36-28(41)17-45-25-14-6-21(7-15-25)30-31(32(42)38(30)24-12-10-23(35)11-13-24)46-18-26(39)20-4-8-22(34)9-5-20/h4-15,19,26,29-31,39H,3,16-18H2,1-2H3,(H,36,41)(H,37,40)(H,43,44)/t19-,26?,29-,30+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 655.72 g/mol, XLogP of 4.00, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66843071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).