(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide

C38H46F2N4O4 — CID 57397486

IUPAC(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
SMILESCC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32?,33-,34-,35+,38-/m0/s1
InChIKeyJJJDOYFRIVNWHV-RNAVXUIWSA-N
MW660.81 g/mol
LogP4.22
Rot. Bonds13

About (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide

(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide (PubChem CID 57397486) has the molecular formula C38H46F2N4O4 and a molecular weight of 660.81 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
PubChem CID57397486
Molecular FormulaC38H46F2N4O4
Molecular Weight660.81 g/mol
Exact Mass660.35
IUPAC Name(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
SMILESCC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32?,33-,34-,35+,38-/m0/s1
InChIKeyJJJDOYFRIVNWHV-RNAVXUIWSA-N
XLogP4.22
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide (CID 57397486) is (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide is CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O.
What is the InChIKey of (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide?
The InChIKey is JJJDOYFRIVNWHV-RNAVXUIWSA-N. The full InChI is InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32?,33-,34-,35+,38-/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide?
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide has a molecular weight of 660.81 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57397486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).