3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C41H53N6O9P — CID 159875678

About 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 159875678) has the molecular formula C41H53N6O9P and a molecular weight of 804.88 g/mol. Its IUPAC name is 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• PubChem CID: 159875678
• Molecular Formula: C41H53N6O9P
• Molecular Weight: 804.88 g/mol
• Exact Mass: 804.36
• IUPAC Name: 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
• SMILES: CC[C@@H]1C[C@@H](O)CN1C(=O)CN1C(=O)c2ccccc2C1=O.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C25H35N4O5P.C16H18N2O4/c1-6-19-14-20(34-35(33-13-9-12-26)29(17(2)3)18(4)5)15-27(19)23(30)16-28-24(31)21-10-7-8-11-22(21)25(28)32;1-2-10-7-11(19)8-17(10)14(20)9-18-15(21)12-5-3-4-6-13(12)16(18)22/h7-8,10-11,17-20H,6,9,13-16H2,1-5H3;3-6,10-11,19H,2,7-9H2,1H3/t19-,20-,35?;10-,11-/m11/s1
• InChIKey: NSWJYRNGRVBFTR-ZDJKFZLESA-N
• XLogP: 4.61
• TPSA: 181.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.88
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The IUPAC name of 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 159875678) is 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

What is the SMILES notation for 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The canonical SMILES for 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is CC[C@@H]1C[C@@H](O)CN1C(=O)CN1C(=O)c2ccccc2C1=O.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

The InChIKey is NSWJYRNGRVBFTR-ZDJKFZLESA-N. The full InChI is InChI=1S/C25H35N4O5P.C16H18N2O4/c1-6-19-14-20(34-35(33-13-9-12-26)29(17(2)3)18(4)5)15-27(19)23(30)16-28-24(31)21-10-7-8-11-22(21)25(28)32;1-2-10-7-11(19)8-17(10)14(20)9-18-15(21)12-5-3-4-6-13(12)16(18)22/h7-8,10-11,17-20H,6,9,13-16H2,1-5H3;3-6,10-11,19H,2,7-9H2,1H3/t19-,20-,35?;10-,11-/m11/s1.

What are the key properties of 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?

3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 804.88 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,5R)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;2-[2-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 159875678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).