(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide

C35H52N6O5 — CID 162663182

About (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide

(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide (PubChem CID 162663182) has the molecular formula C35H52N6O5 and a molecular weight of 636.84 g/mol. Its IUPAC name is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide
• PubChem CID: 162663182
• Molecular Formula: C35H52N6O5
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.40
• IUPAC Name: (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
• InChI: InChI=1S/C35H52N6O5/c1-26(2)23-30(33(43)39-29(15-9-10-17-36)35(45)41-19-21-46-22-20-41)40-34(44)31(24-28-13-7-4-8-14-28)38-32(42)25-37-18-16-27-11-5-3-6-12-27/h3-8,11-14,26,29-31,37H,9-10,15-25,36H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t29-,30-,31-/m1/s1
• InChIKey: WOBSDZMBTZNKEO-JFHPUIQFSA-N
• XLogP: 1.55
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide?

The IUPAC name of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide (CID 162663182) is (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide.

What is the SMILES notation for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide?

The canonical SMILES for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNCCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1.

What is the InChIKey of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide?

The InChIKey is WOBSDZMBTZNKEO-JFHPUIQFSA-N. The full InChI is InChI=1S/C35H52N6O5/c1-26(2)23-30(33(43)39-29(15-9-10-17-36)35(45)41-19-21-46-22-20-41)40-34(44)31(24-28-13-7-4-8-14-28)38-32(42)25-37-18-16-27-11-5-3-6-12-27/h3-8,11-14,26,29-31,37H,9-10,15-25,36H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)/t29-,30-,31-/m1/s1.

What are the key properties of (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide?

(2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide has a molecular weight of 636.84 g/mol, XLogP of 1.55, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-6-amino-1-morpholin-4-yl-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-(2-phenylethylamino)acetyl]amino]propanoyl]amino]pentanamide is sourced from PubChem (CID 162663182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).