[1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate

C34H35N3O7 — CID 23929973

About [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate

[1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate (PubChem CID 23929973) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate
• PubChem CID: 23929973
• Molecular Formula: C34H35N3O7
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.25
• IUPAC Name: [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate
• SMILES: CC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2c1ccccc1
• InChI: InChI=1S/C34H35N3O7/c1-23(10-9-15-30(40)35(18-19-38)22-25-11-5-3-6-12-25)34(43)28-20-27(37-31(41)21-32(37)44-24(2)39)16-17-29(28)36(33(34)42)26-13-7-4-8-14-26/h3-14,16-17,20,23,32,38,43H,15,18-19,21-22H2,1-2H3/b10-9+/t23-,32?,34+/m0/s1
• InChIKey: IYIYIKTUXNXUMT-CTBVERJKSA-N
• XLogP: 3.78
• TPSA: 127.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.78
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-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate?

The IUPAC name of [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate (CID 23929973) is [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate.

What is the SMILES notation for [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate?

The canonical SMILES for [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate is CC(=O)OC1CC(=O)N1c1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2c1ccccc1.

What is the InChIKey of [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate?

The InChIKey is IYIYIKTUXNXUMT-CTBVERJKSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-23(10-9-15-30(40)35(18-19-38)22-25-11-5-3-6-12-25)34(43)28-20-27(37-31(41)21-32(37)44-24(2)39)16-17-29(28)36(33(34)42)26-13-7-4-8-14-26/h3-14,16-17,20,23,32,38,43H,15,18-19,21-22H2,1-2H3/b10-9+/t23-,32?,34+/m0/s1.

What are the key properties of [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate?

[1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 597.67 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 23929973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).