(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide

C37H47FN4O5 — CID 142858609

About (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide

(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide (PubChem CID 142858609) has the molecular formula C37H47FN4O5 and a molecular weight of 646.80 g/mol. Its IUPAC name is (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
• PubChem CID: 142858609
• Molecular Formula: C37H47FN4O5
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.35
• IUPAC Name: (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
• SMILES: COc1cccc(CNCC(O)C(Cc2ccccc2F)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)C)C2=O)c1
• InChI: InChI=1S/C37H47FN4O5/c1-25(2)37(41-26(3)43)19-20-42(36(37)46)33(18-17-27-11-6-5-7-12-27)35(45)40-32(22-29-14-8-9-16-31(29)38)34(44)24-39-23-28-13-10-15-30(21-28)47-4/h5-16,21,25,32-34,39,44H,17-20,22-24H2,1-4H3,(H,40,45)(H,41,43)
• InChIKey: OJMSGASWQXEIBG-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide (CID 142858609) is (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide is COc1cccc(CNCC(O)C(Cc2ccccc2F)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)C)C2=O)c1.

What is the InChIKey of (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?

The InChIKey is OJMSGASWQXEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN4O5/c1-25(2)37(41-26(3)43)19-20-42(36(37)46)33(18-17-27-11-6-5-7-12-27)35(45)40-32(22-29-14-8-9-16-31(29)38)34(44)24-39-23-28-13-10-15-30(21-28)47-4/h5-16,21,25,32-34,39,44H,17-20,22-24H2,1-4H3,(H,40,45)(H,41,43).

What are the key properties of (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide?

(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide has a molecular weight of 646.80 g/mol, XLogP of 3.78, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 142858609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).