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

C68H88N4O10 — CID 167614583

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

benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (PubChem CID 167614583) has the molecular formula C68H88N4O10 and a molecular weight of 1121.47 g/mol. Its IUPAC name is benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
• PubChem CID: 167614583
• Molecular Formula: C68H88N4O10
• Molecular Weight: 1121.47 g/mol
• Exact Mass: 1120.65
• IUPAC Name: benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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](N)CCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.CCOC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C35H48N2O6.C33H40N2O4/c1-4-43-35(41)30(22-28-13-9-6-10-14-28)24-33(39)32(21-26(2)3)36-34(40)29(16-15-27-11-7-5-8-12-27)23-31(38)25-37-17-19-42-20-18-37;1-24(2)20-30(35-32(37)29(34)19-18-25-12-6-3-7-13-25)31(36)22-28(21-26-14-8-4-9-15-26)33(38)39-23-27-16-10-5-11-17-27/h5-14,26,29-30,32H,4,15-25H2,1-3H3,(H,36,40);3-17,24,28-30H,18-23,34H2,1-2H3,(H,35,37)/t29-,30-,32+;28-,29+,30+/m11/s1
• InChIKey: LOEOFKVWGVXFMK-WDWDMONXSA-N
• XLogP: 9.48
• TPSA: 200.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.47
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate (CID 167614583) is benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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](N)CCc1ccccc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.CCOC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)Cc1ccccc1.

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

The InChIKey is LOEOFKVWGVXFMK-WDWDMONXSA-N. The full InChI is InChI=1S/C35H48N2O6.C33H40N2O4/c1-4-43-35(41)30(22-28-13-9-6-10-14-28)24-33(39)32(21-26(2)3)36-34(40)29(16-15-27-11-7-5-8-12-27)23-31(38)25-37-17-19-42-20-18-37;1-24(2)20-30(35-32(37)29(34)19-18-25-12-6-3-7-13-25)31(36)22-28(21-26-14-8-4-9-15-26)33(38)39-23-27-16-10-5-11-17-27/h5-14,26,29-30,32H,4,15-25H2,1-3H3,(H,36,40);3-17,24,28-30H,18-23,34H2,1-2H3,(H,35,37)/t29-,30-,32+;28-,29+,30+/m11/s1.

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

benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 1121.47 g/mol, XLogP of 9.48, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,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 167614583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).