benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate

C38H45F3N2O6 — CID 157346892

About benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate

benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate (PubChem CID 157346892) has the molecular formula C38H45F3N2O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate
• PubChem CID: 157346892
• Molecular Formula: C38H45F3N2O6
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.32
• IUPAC Name: benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C38H45F3N2O6/c1-24(2)19-29(36(47)42-32(35(46)38(39,40)41)21-28-14-7-9-18-33(28)44)22-34(45)31(43-37(48)49-23-25-11-4-3-5-12-25)20-27-16-10-15-26-13-6-8-17-30(26)27/h3-6,8,10-13,15-17,24,28-29,31-32,35,46H,7,9,14,18-23H2,1-2H3,(H,42,47)(H,43,48)/t28-,29+,31-,32-,35?/m0/s1
• InChIKey: PRYCXLRMHNUACF-PSRGPPDHSA-N
• XLogP: 6.86
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate (CID 157346892) is benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate is CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate?

The InChIKey is PRYCXLRMHNUACF-PSRGPPDHSA-N. The full InChI is InChI=1S/C38H45F3N2O6/c1-24(2)19-29(36(47)42-32(35(46)38(39,40)41)21-28-14-7-9-18-33(28)44)22-34(45)31(43-37(48)49-23-25-11-4-3-5-12-25)20-27-16-10-15-26-13-6-8-17-30(26)27/h3-6,8,10-13,15-17,24,28-29,31-32,35,46H,7,9,14,18-23H2,1-2H3,(H,42,47)(H,43,48)/t28-,29+,31-,32-,35?/m0/s1.

What are the key properties of benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate?

benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate has a molecular weight of 682.78 g/mol, XLogP of 6.86, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate is sourced from PubChem (CID 157346892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).