tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H46FN3O5 — CID 126722978

About tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 126722978) has the molecular formula C38H46FN3O5 and a molecular weight of 643.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126722978
• Molecular Formula: C38H46FN3O5
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.34
• IUPAC Name: tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(=O)c1ccc(CN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C38H46FN3O5/c1-24(27-17-19-31(39)20-18-27)41(22-26-13-15-28(16-14-26)25(2)43)34(44)32-21-29-11-9-10-12-30(29)23-42(32)35(45)33(37(3,4)5)40-36(46)47-38(6,7)8/h9-20,24,32-33H,21-23H2,1-8H3,(H,40,46)/t24-,32+,33-/m1/s1
• InChIKey: ADCUVDOXMMUZDZ-JQTYSHOSSA-N
• XLogP: 7.01
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 126722978) is tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(=O)c1ccc(CN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C)c2ccc(F)cc2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ADCUVDOXMMUZDZ-JQTYSHOSSA-N. The full InChI is InChI=1S/C38H46FN3O5/c1-24(27-17-19-31(39)20-18-27)41(22-26-13-15-28(16-14-26)25(2)43)34(44)32-21-29-11-9-10-12-30(29)23-42(32)35(45)33(37(3,4)5)40-36(46)47-38(6,7)8/h9-20,24,32-33H,21-23H2,1-8H3,(H,40,46)/t24-,32+,33-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 643.80 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126722978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).