(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide

C31H47N3O6 — CID 148824348

About (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide (PubChem CID 148824348) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
• PubChem CID: 148824348
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
• SMILES: CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C31H47N3O6/c1-21(2)15-25(32-28(36)19-34-11-13-39-14-12-34)27(35)18-24(17-23-9-7-6-8-10-23)30(38)33-26(16-22(3)4)29(37)31(5)20-40-31/h6-10,21-22,24-26H,11-20H2,1-5H3,(H,32,36)(H,33,38)/t24-,25+,26+,31-/m1/s1
• InChIKey: OSKGUQAGMDLSCR-SQRAXXTESA-N
• XLogP: 2.56
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide?

The IUPAC name of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide (CID 148824348) is (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide is CC(C)C[C@H](NC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide?

The InChIKey is OSKGUQAGMDLSCR-SQRAXXTESA-N. The full InChI is InChI=1S/C31H47N3O6/c1-21(2)15-25(32-28(36)19-34-11-13-39-14-12-34)27(35)18-24(17-23-9-7-6-8-10-23)30(38)33-26(16-22(3)4)29(37)31(5)20-40-31/h6-10,21-22,24-26H,11-20H2,1-5H3,(H,32,36)(H,33,38)/t24-,25+,26+,31-/m1/s1.

What are the key properties of (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide?

(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide has a molecular weight of 557.73 g/mol, XLogP of 2.56, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide is sourced from PubChem (CID 148824348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).