5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

C47H48F2N6O13 — CID 154659312

About 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (PubChem CID 154659312) has the molecular formula C47H48F2N6O13 and a molecular weight of 942.93 g/mol. Its IUPAC name is 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
• PubChem CID: 154659312
• Molecular Formula: C47H48F2N6O13
• Molecular Weight: 942.93 g/mol
• Exact Mass: 942.32
• IUPAC Name: 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(C#CCOCCOCCOCCOCCOCCNC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C47H48F2N6O13/c48-32-23-29(24-33(49)27-32)28-51-45(61)47(63)10-12-54(46(47)62)34-6-7-36-31(25-34)26-37(52-36)41(57)50-11-14-65-16-18-67-20-22-68-21-19-66-17-15-64-13-2-4-30-3-1-5-35-40(30)44(60)55(43(35)59)38-8-9-39(56)53-42(38)58/h1,3,5-7,23-27,38,52,63H,8-22,28H2,(H,50,57)(H,51,61)(H,53,56,58)/t38?,47-/m0/s1
• InChIKey: PFCWSAKHRQVZKT-DZBWJCRCSA-N
• XLogP: 1.50
• TPSA: 244.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.93
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (CID 154659312) is 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(C#CCOCCOCCOCCOCCOCCNC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)c3C2=O)C(=O)N1.

What is the InChIKey of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?

The InChIKey is PFCWSAKHRQVZKT-DZBWJCRCSA-N. The full InChI is InChI=1S/C47H48F2N6O13/c48-32-23-29(24-33(49)27-32)28-51-45(61)47(63)10-12-54(46(47)62)34-6-7-36-31(25-34)26-37(52-36)41(57)50-11-14-65-16-18-67-20-22-68-21-19-66-17-15-64-13-2-4-30-3-1-5-35-40(30)44(60)55(43(35)59)38-8-9-39(56)53-42(38)58/h1,3,5-7,23-27,38,52,63H,8-22,28H2,(H,50,57)(H,51,61)(H,53,56,58)/t38?,47-/m0/s1.

What are the key properties of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?

5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide has a molecular weight of 942.93 g/mol, XLogP of 1.50, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 154659312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).