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

C39H39N2O5P — CID 58844289

IUPACprop-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
SMILESC=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1ccc(CNC=O)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39N2O5P/c1-4-24-46-39(45)38(47(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)41-34(36(28(2)3)37(41)44)25-35(43)30-22-20-29(21-23-30)26-40-27-42/h4-23,27-28,34,36H,1,24-26H2,2-3H3,(H,40,42)/t34-,36-/m1/s1
InChIKeyCXLNPHDEEZVDSC-QZCRLSDHSA-N
MW646.72 g/mol
LogP4.84
Rot. Bonds14

About 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

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 (PubChem CID 58844289) has the molecular formula C39H39N2O5P and a molecular weight of 646.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID58844289
Molecular FormulaC39H39N2O5P
Molecular Weight646.72 g/mol
Exact Mass646.26
IUPAC Nameprop-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
SMILESC=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1ccc(CNC=O)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H39N2O5P/c1-4-24-46-39(45)38(47(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)41-34(36(28(2)3)37(41)44)25-35(43)30-22-20-29(21-23-30)26-40-27-42/h4-23,27-28,34,36H,1,24-26H2,2-3H3,(H,40,42)/t34-,36-/m1/s1
InChIKeyCXLNPHDEEZVDSC-QZCRLSDHSA-N
XLogP4.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1ccc(CNC=O)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CXLNPHDEEZVDSC-QZCRLSDHSA-N. The full InChI is InChI=1S/C39H39N2O5P/c1-4-24-46-39(45)38(47(31-14-8-5-9-15-31,32-16-10-6-11-17-32)33-18-12-7-13-19-33)41-34(36(28(2)3)37(41)44)25-35(43)30-22-20-29(21-23-30)26-40-27-42/h4-23,27-28,34,36H,1,24-26H2,2-3H3,(H,40,42)/t34-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.72 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58844289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).