(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid

C35H38FN3O9S — CID 67271359

IUPAC(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc4c(c3)OCCO4)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C35H38FN3O9S/c1-35(2,3)32(34(44)45)38-28(41)17-37-29(42)18-48-24-11-4-20(5-12-24)30-31(33(43)39(30)23-9-7-22(36)8-10-23)49-19-25(40)21-6-13-26-27(16-21)47-15-14-46-26/h4-13,16,25,30-32,40H,14-15,17-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t25?,30-,31-,32+/m1/s1
InChIKeyKAXWUINHNUGBBB-ALDXSWDOSA-N
MW695.77 g/mol
LogP3.63
Rot. Bonds13

About (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 67271359) has the molecular formula C35H38FN3O9S and a molecular weight of 695.77 g/mol. Its IUPAC name is (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID67271359
Molecular FormulaC35H38FN3O9S
Molecular Weight695.77 g/mol
Exact Mass695.23
IUPAC Name(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc4c(c3)OCCO4)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C35H38FN3O9S/c1-35(2,3)32(34(44)45)38-28(41)17-37-29(42)18-48-24-11-4-20(5-12-24)30-31(33(43)39(30)23-9-7-22(36)8-10-23)49-19-25(40)21-6-13-26-27(16-21)47-15-14-46-26/h4-13,16,25,30-32,40H,14-15,17-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t25?,30-,31-,32+/m1/s1
InChIKeyKAXWUINHNUGBBB-ALDXSWDOSA-N
XLogP3.63
TPSA163.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.77
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid (CID 67271359) is (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc4c(c3)OCCO4)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is KAXWUINHNUGBBB-ALDXSWDOSA-N. The full InChI is InChI=1S/C35H38FN3O9S/c1-35(2,3)32(34(44)45)38-28(41)17-37-29(42)18-48-24-11-4-20(5-12-24)30-31(33(43)39(30)23-9-7-22(36)8-10-23)49-19-25(40)21-6-13-26-27(16-21)47-15-14-46-26/h4-13,16,25,30-32,40H,14-15,17-19H2,1-3H3,(H,37,42)(H,38,41)(H,44,45)/t25?,30-,31-,32+/m1/s1.
What are the key properties of (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 695.77 g/mol, XLogP of 3.63, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[[2-[4-[(2R,3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67271359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).