(2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

C35H47N3O7 — CID 90069452

About (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide

(2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (PubChem CID 90069452) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• PubChem CID: 90069452
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C35H47N3O7/c1-24(36-31(40)22-38-15-17-43-18-16-38)33(42)37-29(20-26-11-13-28(14-12-26)45-34(2,3)4)30(39)21-27(32(41)35(5)23-44-35)19-25-9-7-6-8-10-25/h6-14,24,27,29H,15-23H2,1-5H3,(H,36,40)(H,37,42)/t24-,27+,29-,35+/m0/s1
• InChIKey: GXAFKAWSCRWDMJ-QQZPVRTASA-N
• XLogP: 2.90
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
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-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide (CID 90069452) is (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

The InChIKey is GXAFKAWSCRWDMJ-QQZPVRTASA-N. The full InChI is InChI=1S/C35H47N3O7/c1-24(36-31(40)22-38-15-17-43-18-16-38)33(42)37-29(20-26-11-13-28(14-12-26)45-34(2,3)4)30(39)21-27(32(41)35(5)23-44-35)19-25-9-7-6-8-10-25/h6-14,24,27,29H,15-23H2,1-5H3,(H,36,40)(H,37,42)/t24-,27+,29-,35+/m0/s1.

What are the key properties of (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide?

(2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide has a molecular weight of 621.78 g/mol, XLogP of 2.90, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5R)-5-benzyl-6-[(2R)-2-methyloxiran-2-yl]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,6-dioxohexan-2-yl]-2-[(2-morpholin-4-ylacetyl)amino]propanamide is sourced from PubChem (CID 90069452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).