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

C35H48N4O6 — CID 175480975

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

(4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide (PubChem CID 175480975) has the molecular formula C35H48N4O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide
• PubChem CID: 175480975
• Molecular Formula: C35H48N4O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.36
• IUPAC Name: (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C[C@H](C)c1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C35H48N4O6/c1-24(2)19-28(32(41)35(4)23-45-35)37-34(43)30(21-26-11-7-5-8-12-26)38-33(42)29(20-25(3)27-13-9-6-10-14-27)36-31(40)22-39-15-17-44-18-16-39/h5-14,24-25,28-30H,15-23H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t25-,28-,29?,30-,35+/m0/s1
• InChIKey: XDNXYXJSSXPILP-DPSUXXKUSA-N
• XLogP: 2.61
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide (CID 175480975) is (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide.

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

The canonical SMILES for (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C[C@H](C)c1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1.

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

The InChIKey is XDNXYXJSSXPILP-DPSUXXKUSA-N. The full InChI is InChI=1S/C35H48N4O6/c1-24(2)19-28(32(41)35(4)23-45-35)37-34(43)30(21-26-11-7-5-8-12-26)38-33(42)29(20-25(3)27-13-9-6-10-14-27)36-31(40)22-39-15-17-44-18-16-39/h5-14,24-25,28-30H,15-23H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t25-,28-,29?,30-,35+/m0/s1.

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

(4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide has a molecular weight of 620.79 g/mol, XLogP of 2.61, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylpentanamide is sourced from PubChem (CID 175480975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).