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

C38H47FN2O6 — CID 160708176

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

benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate (PubChem CID 160708176) has the molecular formula C38H47FN2O6 and a molecular weight of 646.80 g/mol. Its IUPAC name is benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate
• PubChem CID: 160708176
• Molecular Formula: C38H47FN2O6
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.34
• IUPAC Name: benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-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)CF
• InChI: InChI=1S/C38H47FN2O6/c1-25(2)19-30(37(45)40-33(36(44)23-39)21-29-14-7-9-18-34(29)42)22-35(43)32(41-38(46)47-24-26-11-4-3-5-12-26)20-28-16-10-15-27-13-6-8-17-31(27)28/h3-6,8,10-13,15-17,25,29-30,32-33,36,44H,7,9,14,18-24H2,1-2H3,(H,40,45)(H,41,46)/t29-,30+,32-,33-,36?/m0/s1
• InChIKey: RRMTWSVRMWSEKT-DNWHLAJQSA-N
• XLogP: 6.26
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate (CID 160708176) is benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-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)CF.

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

The InChIKey is RRMTWSVRMWSEKT-DNWHLAJQSA-N. The full InChI is InChI=1S/C38H47FN2O6/c1-25(2)19-30(37(45)40-33(36(44)23-39)21-29-14-7-9-18-34(29)42)22-35(43)32(41-38(46)47-24-26-11-4-3-5-12-26)20-28-16-10-15-27-13-6-8-17-31(27)28/h3-6,8,10-13,15-17,25,29-30,32-33,36,44H,7,9,14,18-24H2,1-2H3,(H,40,45)(H,41,46)/t29-,30+,32-,33-,36?/m0/s1.

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

benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate has a molecular weight of 646.80 g/mol, XLogP of 6.26, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,5R)-5-[[(2S)-4-fluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate is sourced from PubChem (CID 160708176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).