1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide

C48H48F4N6O6 — CID 154971116

About 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide

1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 154971116) has the molecular formula C48H48F4N6O6 and a molecular weight of 880.94 g/mol. Its IUPAC name is 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 154971116
• Molecular Formula: C48H48F4N6O6
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.36
• IUPAC Name: 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
• SMILES: O=C(NCCc1ccc(F)cc1)C1CN(C(=O)C#CC(=O)N2CC(C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)CC1C(=O)NCCc1ccc(F)cc1
• InChI: InChI=1S/C48H48F4N6O6/c49-35-9-1-31(2-10-35)19-23-53-45(61)39-27-57(28-40(39)46(62)54-24-20-32-3-11-36(50)12-4-32)43(59)17-18-44(60)58-29-41(47(63)55-25-21-33-5-13-37(51)14-6-33)42(30-58)48(64)56-26-22-34-7-15-38(52)16-8-34/h1-16,39-42H,19-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t39-,40?,41?,42?/m1/s1
• InChIKey: QLBUPIUADGSPGN-BTGNYHBXSA-N
• XLogP: 3.13
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 154971116) is 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccc(F)cc1)C1CN(C(=O)C#CC(=O)N2CC(C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)CC1C(=O)NCCc1ccc(F)cc1.

What is the InChIKey of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is QLBUPIUADGSPGN-BTGNYHBXSA-N. The full InChI is InChI=1S/C48H48F4N6O6/c49-35-9-1-31(2-10-35)19-23-53-45(61)39-27-57(28-40(39)46(62)54-24-20-32-3-11-36(50)12-4-32)43(59)17-18-44(60)58-29-41(47(63)55-25-21-33-5-13-37(51)14-6-33)42(30-58)48(64)56-26-22-34-7-15-38(52)16-8-34/h1-16,39-42H,19-30H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t39-,40?,41?,42?/m1/s1.

What are the key properties of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?

1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 880.94 g/mol, XLogP of 3.13, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 154971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).