(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide

C40H57N5O7 — CID 72944552

About (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide (PubChem CID 72944552) has the molecular formula C40H57N5O7 and a molecular weight of 723.95 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide
• PubChem CID: 72944552
• Molecular Formula: C40H57N5O7
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.45
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide
• SMILES: [2H]C1([2H])COCC([2H])([2H])N1CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1/i18D2,19D2
• InChIKey: BLMPQMFVWMYDKT-TVRFLQAWSA-N
• XLogP: 2.58
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide (CID 72944552) is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide is [2H]C1([2H])COCC([2H])([2H])N1CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)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)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide?

The InChIKey is BLMPQMFVWMYDKT-TVRFLQAWSA-N. The full InChI is InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1/i18D2,19D2.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide has a molecular weight of 723.95 g/mol, XLogP of 2.58, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-[[2-(3,3,5,5-tetradeuteriomorpholin-4-yl)acetyl]amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 72944552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).