benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate

C40H50N2O6 — CID 158055447

About benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate

benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (PubChem CID 158055447) has the molecular formula C40H50N2O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate.

Molecular Properties

• Compound Name: benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
• PubChem CID: 158055447
• Molecular Formula: C40H50N2O6
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.37
• IUPAC Name: benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H50N2O6/c1-30(2)24-37(38(44)27-35(25-32-14-8-4-9-15-32)40(46)48-29-33-16-10-5-11-17-33)41-39(45)34(19-18-31-12-6-3-7-13-31)26-36(43)28-42-20-22-47-23-21-42/h3-17,30,34-35,37H,18-29H2,1-2H3,(H,41,45)/t34-,35+,37+/m1/s1
• InChIKey: YLDGMRIMGKRKAB-FZRAEROJSA-N
• XLogP: 5.62
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?

The IUPAC name of benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (CID 158055447) is benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate.

What is the SMILES notation for benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?

The canonical SMILES for benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?

The InChIKey is YLDGMRIMGKRKAB-FZRAEROJSA-N. The full InChI is InChI=1S/C40H50N2O6/c1-30(2)24-37(38(44)27-35(25-32-14-8-4-9-15-32)40(46)48-29-33-16-10-5-11-17-33)41-39(45)34(19-18-31-12-6-3-7-13-31)26-36(43)28-42-20-22-47-23-21-42/h3-17,30,34-35,37H,18-29H2,1-2H3,(H,41,45)/t34-,35+,37+/m1/s1.

What are the key properties of benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate?

benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate has a molecular weight of 654.85 g/mol, XLogP of 5.62, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate is sourced from PubChem (CID 158055447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).