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

C77H79N5O10P2 — CID 162040659

About 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

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 (PubChem CID 162040659) has the molecular formula C77H79N5O10P2 and a molecular weight of 1296.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162040659
• Molecular Formula: C77H79N5O10P2
• Molecular Weight: 1296.45 g/mol
• Exact Mass: 1295.53
• IUPAC Name: 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
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cccc(CNC(=O)NC)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1cccc(CN)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H42N3O5P.C37H37N2O5P/c1-5-24-48-39(46)38(49(31-18-9-6-10-19-31,32-20-11-7-12-21-32)33-22-13-8-14-23-33)43-34(36(28(2)3)37(43)45)26-35(44)30-17-15-16-29(25-30)27-42-40(47)41-4;1-3-22-44-37(43)36(39-32(34(26(2)40)35(39)42)24-33(41)28-15-13-14-27(23-28)25-38)45(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h5-23,25,28,34,36H,1,24,26-27H2,2-4H3,(H2,41,42,47);3-21,23,26,32,34,40H,1,22,24-25,38H2,2H3/t34-,36-;26-,32-,34-/m11/s1
• InChIKey: YXFSXDOMMRVTJZ-MJTMGHHRSA-N
• XLogP: 8.80
• TPSA: 214.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.45
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)C(N1C(=O)[C@H](C(C)C)[C@H]1CC(=O)c1cccc(CNC(=O)NC)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O)[C@H]1CC(=O)c1cccc(CN)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is YXFSXDOMMRVTJZ-MJTMGHHRSA-N. The full InChI is InChI=1S/C40H42N3O5P.C37H37N2O5P/c1-5-24-48-39(46)38(49(31-18-9-6-10-19-31,32-20-11-7-12-21-32)33-22-13-8-14-23-33)43-34(36(28(2)3)37(43)45)26-35(44)30-17-15-16-29(25-30)27-42-40(47)41-4;1-3-22-44-37(43)36(39-32(34(26(2)40)35(39)42)24-33(41)28-15-13-14-27(23-28)25-38)45(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h5-23,25,28,34,36H,1,24,26-27H2,2-4H3,(H2,41,42,47);3-21,23,26,32,34,40H,1,22,24-25,38H2,2H3/t34-,36-;26-,32-,34-/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 1296.45 g/mol, XLogP of 8.80, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).