(2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide

C40H57N5O7 — CID 175584647

About (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide

(2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide (PubChem CID 175584647) has the molecular formula C40H57N5O7 and a molecular weight of 719.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide
• PubChem CID: 175584647
• Molecular Formula: C40H57N5O7
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.43
• IUPAC Name: (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide
• SMILES: CC(=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)N1CCOCC1
• InChI: InChI=1S/C40H57N5O7/c1-27(2)23-32(36(47)40(6)26-52-40)41-38(49)34(25-31-15-11-8-12-16-31)42-37(48)33(24-28(3)4)43-39(50)35(18-17-30-13-9-7-10-14-30)45(29(5)46)44-19-21-51-22-20-44/h7-16,27-28,32-35H,17-26H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)/t32-,33-,34-,35-,40+/m0/s1
• InChIKey: CEXXDWNWVUKCII-MDAOHFTBSA-N
• XLogP: 3.23
• TPSA: 149.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide (CID 175584647) is (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide is CC(=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)N1CCOCC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide?

The InChIKey is CEXXDWNWVUKCII-MDAOHFTBSA-N. The full InChI is InChI=1S/C40H57N5O7/c1-27(2)23-32(36(47)40(6)26-52-40)41-38(49)34(25-31-15-11-8-12-16-31)42-37(48)33(24-28(3)4)43-39(50)35(18-17-30-13-9-7-10-14-30)45(29(5)46)44-19-21-51-22-20-44/h7-16,27-28,32-35H,17-26H2,1-6H3,(H,41,49)(H,42,48)(H,43,50)/t32-,33-,34-,35-,40+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide?

(2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide has a molecular weight of 719.92 g/mol, XLogP of 3.23, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[acetyl(morpholin-4-yl)amino]-4-phenylbutanoyl]amino]-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]pentanamide is sourced from PubChem (CID 175584647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).