(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid

C40H48FN3O7S — CID 66843126

IUPAC(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid
SMILESCC(C)(C)c1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C40H48FN3O7S/c1-40(2,3)27-13-9-25(10-14-27)34(46)24-52-37-36(44(38(37)48)30-17-15-28(41)16-18-30)26-11-19-32(20-12-26)51-23-35(47)42-22-31(45)21-33(39(49)50)43-29-7-5-4-6-8-29/h9-20,29,33-34,36-37,43,46H,4-8,21-24H2,1-3H3,(H,42,47)(H,49,50)/t33-,34?,36-,37-/m1/s1
InChIKeyQCSNWFQWOXXAEG-AENCMFKUSA-N
MW733.90 g/mol
LogP5.88
Rot. Bonds16

About (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid

(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid (PubChem CID 66843126) has the molecular formula C40H48FN3O7S and a molecular weight of 733.90 g/mol. Its IUPAC name is (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid
PubChem CID66843126
Molecular FormulaC40H48FN3O7S
Molecular Weight733.90 g/mol
Exact Mass733.32
IUPAC Name(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid
SMILESCC(C)(C)c1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C40H48FN3O7S/c1-40(2,3)27-13-9-25(10-14-27)34(46)24-52-37-36(44(38(37)48)30-17-15-28(41)16-18-30)26-11-19-32(20-12-26)51-23-35(47)42-22-31(45)21-33(39(49)50)43-29-7-5-4-6-8-29/h9-20,29,33-34,36-37,43,46H,4-8,21-24H2,1-3H3,(H,42,47)(H,49,50)/t33-,34?,36-,37-/m1/s1
InChIKeyQCSNWFQWOXXAEG-AENCMFKUSA-N
XLogP5.88
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid?
The IUPAC name of (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid (CID 66843126) is (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid?
The canonical SMILES for (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid is CC(C)(C)c1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid?
The InChIKey is QCSNWFQWOXXAEG-AENCMFKUSA-N. The full InChI is InChI=1S/C40H48FN3O7S/c1-40(2,3)27-13-9-25(10-14-27)34(46)24-52-37-36(44(38(37)48)30-17-15-28(41)16-18-30)26-11-19-32(20-12-26)51-23-35(47)42-22-31(45)21-33(39(49)50)43-29-7-5-4-6-8-29/h9-20,29,33-34,36-37,43,46H,4-8,21-24H2,1-3H3,(H,42,47)(H,49,50)/t33-,34?,36-,37-/m1/s1.
What are the key properties of (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid?
(2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid has a molecular weight of 733.90 g/mol, XLogP of 5.88, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[2-[4-[(2R,3R)-3-[2-(4-tert-butylphenyl)-2-hydroxyethyl]sulfanyl-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-2-(cyclohexylamino)-4-oxopentanoic acid is sourced from PubChem (CID 66843126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).