(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

C32H28F3N3O6 — CID 175060066

IUPAC(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESO=C(O)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C32H28F3N3O6/c33-32(34,35)23-13-7-10-21(16-23)18-36-29(41)25(17-27(39)40)37-24(15-14-20-8-3-1-4-9-20)28(30(37)42)38-26(19-44-31(38)43)22-11-5-2-6-12-22/h1-16,24-26,28H,17-19H2,(H,36,41)(H,39,40)/t24?,25-,26-,28?/m1/s1
InChIKeyKHUVALVBCBSQGE-FBVXTSQWSA-N
MW607.59 g/mol
LogP4.65
Rot. Bonds10

About (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (PubChem CID 175060066) has the molecular formula C32H28F3N3O6 and a molecular weight of 607.59 g/mol. Its IUPAC name is (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
PubChem CID175060066
Molecular FormulaC32H28F3N3O6
Molecular Weight607.59 g/mol
Exact Mass607.19
IUPAC Name(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
SMILESO=C(O)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1
InChIInChI=1S/C32H28F3N3O6/c33-32(34,35)23-13-7-10-21(16-23)18-36-29(41)25(17-27(39)40)37-24(15-14-20-8-3-1-4-9-20)28(30(37)42)38-26(19-44-31(38)43)22-11-5-2-6-12-22/h1-16,24-26,28H,17-19H2,(H,36,41)(H,39,40)/t24?,25-,26-,28?/m1/s1
InChIKeyKHUVALVBCBSQGE-FBVXTSQWSA-N
XLogP4.65
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (CID 175060066) is (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is O=C(O)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1.
What is the InChIKey of (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
The InChIKey is KHUVALVBCBSQGE-FBVXTSQWSA-N. The full InChI is InChI=1S/C32H28F3N3O6/c33-32(34,35)23-13-7-10-21(16-23)18-36-29(41)25(17-27(39)40)37-24(15-14-20-8-3-1-4-9-20)28(30(37)42)38-26(19-44-31(38)43)22-11-5-2-6-12-22/h1-16,24-26,28H,17-19H2,(H,36,41)(H,39,40)/t24?,25-,26-,28?/m1/s1.
What are the key properties of (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?
(3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid has a molecular weight of 607.59 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-oxo-3-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 175060066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).