[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate

C40H56N4O8 — CID 139404798

About [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate

[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate (PubChem CID 139404798) has the molecular formula C40H56N4O8 and a molecular weight of 720.91 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate
• PubChem CID: 139404798
• Molecular Formula: C40H56N4O8
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.41
• IUPAC Name: [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)OC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C40H56N4O8/c1-27(2)22-31(36(46)40(5)26-51-40)41-38(48)33(24-30-14-10-7-11-15-30)42-37(47)32(23-28(3)4)43-39(49)34(17-16-29-12-8-6-9-13-29)52-35(45)25-44-18-20-50-21-19-44/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/t31-,32-,33-,34-,40+/m0/s1
• InChIKey: AQPOKOGGEHROIF-NZTKNTHTSA-N
• XLogP: 3.01
• TPSA: 155.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate?

The IUPAC name of [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate (CID 139404798) is [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate.

What is the SMILES notation for [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate?

The canonical SMILES for [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)OC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate?

The InChIKey is AQPOKOGGEHROIF-NZTKNTHTSA-N. The full InChI is InChI=1S/C40H56N4O8/c1-27(2)22-31(36(46)40(5)26-51-40)41-38(48)33(24-30-14-10-7-11-15-30)42-37(47)32(23-28(3)4)43-39(49)34(17-16-29-12-8-6-9-13-29)52-35(45)25-44-18-20-50-21-19-44/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/t31-,32-,33-,34-,40+/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate?

[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate has a molecular weight of 720.91 g/mol, XLogP of 3.01, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] 2-morpholin-4-ylacetate is sourced from PubChem (CID 139404798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).