2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide

C46H54F2N4O5 — CID 67272295

About 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide

2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 67272295) has the molecular formula C46H54F2N4O5 and a molecular weight of 780.96 g/mol. Its IUPAC name is 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
• PubChem CID: 67272295
• Molecular Formula: C46H54F2N4O5
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.41
• IUPAC Name: 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
• SMILES: CC[C@@H](C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2Cc2ccc(OC)cc2)C1=O
• InChI: InChI=1S/C46H54F2N4O5/c1-5-30(2)46(50-31(3)53)21-22-52(45(46)56)41(20-17-32-11-7-6-8-12-32)44(55)49-40(25-34-23-37(47)27-38(48)24-34)43(54)42-26-35-13-9-10-14-36(35)29-51(42)28-33-15-18-39(57-4)19-16-33/h6-16,18-19,23-24,27,30,40-43,54H,5,17,20-22,25-26,28-29H2,1-4H3,(H,49,55)(H,50,53)/t30-,40+,41?,42?,43+,46?/m1/s1
• InChIKey: YDUBVCFHWPEJLA-CLJOLXMNSA-N
• XLogP: 6.14
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The IUPAC name of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide (CID 67272295) is 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The canonical SMILES for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide is CC[C@@H](C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2Cc2ccc(OC)cc2)C1=O.

What is the InChIKey of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The InChIKey is YDUBVCFHWPEJLA-CLJOLXMNSA-N. The full InChI is InChI=1S/C46H54F2N4O5/c1-5-30(2)46(50-31(3)53)21-22-52(45(46)56)41(20-17-32-11-7-6-8-12-32)44(55)49-40(25-34-23-37(47)27-38(48)24-34)43(54)42-26-35-13-9-10-14-36(35)29-51(42)28-33-15-18-39(57-4)19-16-33/h6-16,18-19,23-24,27,30,40-43,54H,5,17,20-22,25-26,28-29H2,1-4H3,(H,49,55)(H,50,53)/t30-,40+,41?,42?,43+,46?/m1/s1.

What are the key properties of 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 780.96 g/mol, XLogP of 6.14, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 67272295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).