[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate

C36H35N2O6PS — CID 21059760

IUPAC[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate
SMILESC=CCC(=O)OC(N1C(=O)C(C(C)O)C1CC(=O)c1cc(C(=O)NC)cs1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O6PS/c1-4-14-32(41)44-36(38-29(33(24(2)39)35(38)43)22-30(40)31-21-25(23-46-31)34(42)37-3)45(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-13,15-21,23-24,29,33,39H,1,14,22H2,2-3H3,(H,37,42)
InChIKeyQHVPYIKNHYALFF-UHFFFAOYSA-N
MW654.73 g/mol
LogP4.09
Rot. Bonds12

About [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate

[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate (PubChem CID 21059760) has the molecular formula C36H35N2O6PS and a molecular weight of 654.73 g/mol. Its IUPAC name is [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate.

Molecular Properties

Compound Name[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate
PubChem CID21059760
Molecular FormulaC36H35N2O6PS
Molecular Weight654.73 g/mol
Exact Mass654.20
IUPAC Name[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate
SMILESC=CCC(=O)OC(N1C(=O)C(C(C)O)C1CC(=O)c1cc(C(=O)NC)cs1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35N2O6PS/c1-4-14-32(41)44-36(38-29(33(24(2)39)35(38)43)22-30(40)31-21-25(23-46-31)34(42)37-3)45(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-13,15-21,23-24,29,33,39H,1,14,22H2,2-3H3,(H,37,42)
InChIKeyQHVPYIKNHYALFF-UHFFFAOYSA-N
XLogP4.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.73
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[3-(1-hydroxyethyl)-2-[2-[5-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 21059874
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(phenylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58714178
2-[(2R,3S)-2-[2-[3-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 87901982
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[5-(hydroxymethyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844415
prop-2-enyl 2-[(2R,3S)-2-[2-[3-(aminomethyl)phenyl]-2-oxoethyl]-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(2R,3R)-2-[2-[3-[(methylcarbamoylamino)methyl]phenyl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 162040659
prop-2-enyl 2-[(2R,3S)-2-[2-(4-aminophenyl)-2-oxoethyl]-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-3-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 158280785
prop-2-enyl 2-[(2R,3R)-2-[2-[4-(formamidomethyl)phenyl]-2-oxoethyl]-4-oxo-3-propan-2-ylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844289
2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[3-(propylcarbamoyl)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetic acid
CID 87902101
2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-[4-(methylcarbamoyl)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-[[2-[(4-nitrophenyl)methyl]phenyl]-diphenyl-λ5-phosphanylidene]acetic acid
CID 87901973
2-[(3S,4R)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[2-oxo-2-[4-(pyridine-2-carbonylamino)phenyl]ethyl]azetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetic acid
CID 18451761
prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[3-[2-(methylamino)-2-oxoethyl]phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 58844440
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-2-[2-(4-methylphenyl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate;prop-2-enyl (5R,6S)-3-(4-methylphenyl)-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91609804

Frequently Asked Questions

What is the IUPAC name of [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate?
The IUPAC name of [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate (CID 21059760) is [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate.
What is the SMILES notation for [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate?
The canonical SMILES for [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate is C=CCC(=O)OC(N1C(=O)C(C(C)O)C1CC(=O)c1cc(C(=O)NC)cs1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate?
The InChIKey is QHVPYIKNHYALFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N2O6PS/c1-4-14-32(41)44-36(38-29(33(24(2)39)35(38)43)22-30(40)31-21-25(23-46-31)34(42)37-3)45(26-15-8-5-9-16-26,27-17-10-6-11-18-27)28-19-12-7-13-20-28/h4-13,15-21,23-24,29,33,39H,1,14,22H2,2-3H3,(H,37,42).
What are the key properties of [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate?
[[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate has a molecular weight of 654.73 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(1-hydroxyethyl)-2-[2-[4-(methylcarbamoyl)thiophen-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-(triphenyl-λ5-phosphanylidene)methyl] but-3-enoate is sourced from PubChem (CID 21059760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).