[1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

C31H35N3O7 — CID 23874419

About [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate

[1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23874419) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23874419
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3CCC[C@H]3CO)c3ccccc32)cc1
• InChI: InChI=1S/C31H35N3O7/c1-20(7-5-11-27(37)32-16-6-8-24(32)19-35)31(40)25-9-3-4-10-26(25)33(30(31)39)18-22-12-14-23(15-13-22)34-28(38)17-29(34)41-21(2)36/h3-5,7,9-10,12-15,20,24,29,35,40H,6,8,11,16-19H2,1-2H3/b7-5+/t20-,24+,29?,31+/m1/s1
• InChIKey: DSGMUHPSODRSFB-JGQPLNLZSA-N
• XLogP: 2.61
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate (CID 23874419) is [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3CCC[C@H]3CO)c3ccccc32)cc1.

What is the InChIKey of [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is DSGMUHPSODRSFB-JGQPLNLZSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-20(7-5-11-27(37)32-16-6-8-24(32)19-35)31(40)25-9-3-4-10-26(25)33(30(31)39)18-22-12-14-23(15-13-22)34-28(38)17-29(34)41-21(2)36/h3-5,7,9-10,12-15,20,24,29,35,40H,6,8,11,16-19H2,1-2H3/b7-5+/t20-,24+,29?,31+/m1/s1.

What are the key properties of [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate?

[1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 561.64 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23874419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).