(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide

C41H52F2N4O5 — CID 57397487

IUPAC(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
SMILESCCCOc1cccc2c1CNC([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O)C2
InChIInChI=1S/C41H52F2N4O5/c1-5-19-52-37-14-10-13-30-23-34(44-25-33(30)37)38(49)35(22-29-20-31(42)24-32(43)21-29)45-39(50)36(16-15-28-11-8-7-9-12-28)47-18-17-41(40(47)51,26(3)6-2)46-27(4)48/h7-14,20-21,24,26,34-36,38,44,49H,5-6,15-19,22-23,25H2,1-4H3,(H,45,50)(H,46,48)/t26?,34?,35-,36?,38+,41-/m0/s1
InChIKeyUNHYCLXMUBLSOA-VGPDQKDXSA-N
MW718.89 g/mol
LogP5.01
Rot. Bonds16

About (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-propoxy-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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide (PubChem CID 57397487) has the molecular formula C41H52F2N4O5 and a molecular weight of 718.89 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-(8-propoxy-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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
PubChem CID57397487
Molecular FormulaC41H52F2N4O5
Molecular Weight718.89 g/mol
Exact Mass718.39
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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide
SMILESCCCOc1cccc2c1CNC([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O)C2
InChIInChI=1S/C41H52F2N4O5/c1-5-19-52-37-14-10-13-30-23-34(44-25-33(30)37)38(49)35(22-29-20-31(42)24-32(43)21-29)45-39(50)36(16-15-28-11-8-7-9-12-28)47-18-17-41(40(47)51,26(3)6-2)46-27(4)48/h7-14,20-21,24,26,34-36,38,44,49H,5-6,15-19,22-23,25H2,1-4H3,(H,45,50)(H,46,48)/t26?,34?,35-,36?,38+,41-/m0/s1
InChIKeyUNHYCLXMUBLSOA-VGPDQKDXSA-N
XLogP5.01
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-propoxy-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-(8-propoxy-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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide (CID 57397487) is (2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-(8-propoxy-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-(8-propoxy-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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide is CCCOc1cccc2c1CNC([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O)C2.
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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide?
The InChIKey is UNHYCLXMUBLSOA-VGPDQKDXSA-N. The full InChI is InChI=1S/C41H52F2N4O5/c1-5-19-52-37-14-10-13-30-23-34(44-25-33(30)37)38(49)35(22-29-20-31(42)24-32(43)21-29)45-39(50)36(16-15-28-11-8-7-9-12-28)47-18-17-41(40(47)51,26(3)6-2)46-27(4)48/h7-14,20-21,24,26,34-36,38,44,49H,5-6,15-19,22-23,25H2,1-4H3,(H,45,50)(H,46,48)/t26?,34?,35-,36?,38+,41-/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-(8-propoxy-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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide has a molecular weight of 718.89 g/mol, XLogP of 5.01, 16 rotatable bonds, 4 hydrogen bond donors, and 6 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-(8-propoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 57397487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).