benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate

C39H49NO6 — CID 158055446

About benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate

benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate (PubChem CID 158055446) has the molecular formula C39H49NO6 and a molecular weight of 627.82 g/mol. Its IUPAC name is benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate.

Molecular Properties

• Compound Name: benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate
• PubChem CID: 158055446
• Molecular Formula: C39H49NO6
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.36
• IUPAC Name: benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H49NO6/c1-6-28(2)36(40-37(43)32(26-35(42)46-39(3,4)5)23-22-29-16-10-7-11-17-29)34(41)25-33(24-30-18-12-8-13-19-30)38(44)45-27-31-20-14-9-15-21-31/h7-21,28,32-33,36H,6,22-27H2,1-5H3,(H,40,43)/t28?,32-,33-,36+/m1/s1
• InChIKey: IIJGIQYXHLVOIE-IPVZLDIWSA-N
• XLogP: 7.06
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate?

The IUPAC name of benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate (CID 158055446) is benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate.

What is the SMILES notation for benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate?

The canonical SMILES for benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate is CCC(C)[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)OC(C)(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate?

The InChIKey is IIJGIQYXHLVOIE-IPVZLDIWSA-N. The full InChI is InChI=1S/C39H49NO6/c1-6-28(2)36(40-37(43)32(26-35(42)46-39(3,4)5)23-22-29-16-10-7-11-17-29)34(41)25-33(24-30-18-12-8-13-19-30)38(44)45-27-31-20-14-9-15-21-31/h7-21,28,32-33,36H,6,22-27H2,1-5H3,(H,40,43)/t28?,32-,33-,36+/m1/s1.

What are the key properties of benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate?

benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate has a molecular weight of 627.82 g/mol, XLogP of 7.06, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,5S)-2-benzyl-6-methyl-5-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]-4-oxooctanoate is sourced from PubChem (CID 158055446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).