(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide

C53H58F2N4O4 — CID 67271426

About (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide (PubChem CID 67271426) has the molecular formula C53H58F2N4O4 and a molecular weight of 853.07 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
• PubChem CID: 67271426
• Molecular Formula: C53H58F2N4O4
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.44
• IUPAC Name: (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
• SMILES: CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3CN2c2cccc3c2CCc2ccccc2C3)C1=O
• InChI: InChI=1S/C53H58F2N4O4/c1-4-34(2)53(57-35(3)60)25-26-58(52(53)63)48(24-21-36-13-6-5-7-14-36)51(62)56-46(29-37-27-43(54)32-44(55)28-37)50(61)49-31-40-17-10-11-18-42(40)33-59(49)47-20-12-19-41-30-39-16-9-8-15-38(39)22-23-45(41)47/h5-20,27-28,32,34,46,48-50,61H,4,21-26,29-31,33H2,1-3H3,(H,56,62)(H,57,60)/t34-,46+,48+,49+,50+,53+/m1/s1
• InChIKey: XUGFFRTYDJLUAH-LAFYJGFGSA-N
• XLogP: 7.83
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide (CID 67271426) is (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide is CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3CN2c2cccc3c2CCc2ccccc2C3)C1=O.

What is the InChIKey of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

The InChIKey is XUGFFRTYDJLUAH-LAFYJGFGSA-N. The full InChI is InChI=1S/C53H58F2N4O4/c1-4-34(2)53(57-35(3)60)25-26-58(52(53)63)48(24-21-36-13-6-5-7-14-36)51(62)56-46(29-37-27-43(54)32-44(55)28-37)50(61)49-31-40-17-10-11-18-42(40)33-59(49)47-20-12-19-41-30-39-16-9-8-15-38(39)22-23-45(41)47/h5-20,27-28,32,34,46,48-50,61H,4,21-26,29-31,33H2,1-3H3,(H,56,62)(H,57,60)/t34-,46+,48+,49+,50+,53+/m1/s1.

What are the key properties of (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide?

(2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 853.07 g/mol, XLogP of 7.83, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3S)-2-(7-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-3,4-dihydro-1H-isoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 67271426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).