(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

C42H61N5O8 — CID 86293691

About (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 86293691) has the molecular formula C42H61N5O8 and a molecular weight of 763.98 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 86293691
• Molecular Formula: C42H61N5O8
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.45
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)COCCN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1
• InChI: InChI=1S/C42H61N5O8/c1-29(2)24-34(38(49)42(5)28-55-42)44-41(52)36(26-32-14-10-7-11-15-32)46-40(51)35(25-30(3)4)45-39(50)33(17-16-31-12-8-6-9-13-31)43-37(48)27-54-23-20-47-18-21-53-22-19-47/h6-15,29-30,33-36H,16-28H2,1-5H3,(H,43,48)(H,44,52)(H,45,50)(H,46,51)/t33-,34-,35-,36-,42-/m0/s1
• InChIKey: ZNAOTTIROIKFII-WWEPLESPSA-N
• XLogP: 2.60
• TPSA: 167.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (CID 86293691) is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)COCCN1CCOCC1)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-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is ZNAOTTIROIKFII-WWEPLESPSA-N. The full InChI is InChI=1S/C42H61N5O8/c1-29(2)24-34(38(49)42(5)28-55-42)44-41(52)36(26-32-14-10-7-11-15-32)46-40(51)35(25-30(3)4)45-39(50)33(17-16-31-12-8-6-9-13-31)43-37(48)27-54-23-20-47-18-21-53-22-19-47/h6-15,29-30,33-36H,16-28H2,1-5H3,(H,43,48)(H,44,52)(H,45,50)(H,46,51)/t33-,34-,35-,36-,42-/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 763.98 g/mol, XLogP of 2.60, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(2-morpholin-4-ylethoxy)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 86293691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).