(2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide

C36H49N5O7 — CID 118554450

About (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide

(2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide (PubChem CID 118554450) has the molecular formula C36H49N5O7 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
• PubChem CID: 118554450
• Molecular Formula: C36H49N5O7
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.36
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H49N5O7/c1-25(2)20-29(33(44)36(3)24-48-36)40-35(46)30(21-27-12-8-5-9-13-27)39-31(42)22-37-34(45)28(15-14-26-10-6-4-7-11-26)38-32(43)23-41-16-18-47-19-17-41/h4-13,25,28-30H,14-24H2,1-3H3,(H,37,45)(H,38,43)(H,39,42)(H,40,46)/t28-,29-,30-,36+/m0/s1
• InChIKey: UGRRAMFYWHGTQY-VUXROXARSA-N
• XLogP: 1.17
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	1.17
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)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide (CID 118554450) is (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide.

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

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

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

The InChIKey is UGRRAMFYWHGTQY-VUXROXARSA-N. The full InChI is InChI=1S/C36H49N5O7/c1-25(2)20-29(33(44)36(3)24-48-36)40-35(46)30(21-27-12-8-5-9-13-27)39-31(42)22-37-34(45)28(15-14-26-10-6-4-7-11-26)38-32(43)23-41-16-18-47-19-17-41/h4-13,25,28-30H,14-24H2,1-3H3,(H,37,45)(H,38,43)(H,39,42)(H,40,46)/t28-,29-,30-,36+/m0/s1.

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

(2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide has a molecular weight of 663.82 g/mol, XLogP of 1.17, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide is sourced from PubChem (CID 118554450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).