(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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 57397485

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32?,33-,34-,35+,38-/m0/s1
InChIKeyXLKDNRYXYLCLKU-BVSVGFMESA-N
MW660.81 g/mol
LogP4.22
Rot. Bonds13

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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 57397485) has the molecular formula C38H46F2N4O4 and a molecular weight of 660.81 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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 CID57397485
Molecular FormulaC38H46F2N4O4
Molecular Weight660.81 g/mol
Exact Mass660.35
IUPAC Name(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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
SMILESCCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIInChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32?,33-,34-,35+,38-/m0/s1
InChIKeyXLKDNRYXYLCLKU-BVSVGFMESA-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-[(3S)-3-acetamido-3-butan-2-yl-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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 57397485) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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 CCC(C)[C@@]1(NC(C)=O)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-[(3S)-3-acetamido-3-butan-2-yl-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 XLKDNRYXYLCLKU-BVSVGFMESA-N. The full InChI is InChI=1S/C38H46F2N4O4/c1-4-24(2)38(43-25(3)45)16-17-44(37(38)48)34(15-14-26-10-6-5-7-11-26)36(47)42-33(20-27-18-30(39)22-31(40)19-27)35(46)32-21-28-12-8-9-13-29(28)23-41-32/h5-13,18-19,22,24,32-35,41,46H,4,14-17,20-21,23H2,1-3H3,(H,42,47)(H,43,45)/t24?,32?,33-,34-,35+,38-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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-[(3S)-3-acetamido-3-butan-2-yl-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 57397485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).