4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide

C38H56N4O5 — CID 175058665

About 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide (PubChem CID 175058665) has the molecular formula C38H56N4O5 and a molecular weight of 648.89 g/mol. Its IUPAC name is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide
• PubChem CID: 175058665
• Molecular Formula: C38H56N4O5
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.43
• IUPAC Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide
• SMILES: CC(C)CC(NCC(CCc1ccccc1)N1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C38H56N4O5/c1-27(2)22-32(35(43)38(5)26-47-38)40-37(45)34(24-30-14-10-7-11-15-30)41-36(44)33(23-28(3)4)39-25-31(42-18-20-46-21-19-42)17-16-29-12-8-6-9-13-29/h6-15,27-28,31-34,39H,16-26H2,1-5H3,(H,40,45)(H,41,44)
• InChIKey: DMCJRRBNXZQJAQ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 112.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	3.94
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 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide?

The IUPAC name of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide (CID 175058665) is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide.

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

The canonical SMILES for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide is CC(C)CC(NCC(CCc1ccccc1)N1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1.

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

The InChIKey is DMCJRRBNXZQJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O5/c1-27(2)22-32(35(43)38(5)26-47-38)40-37(45)34(24-30-14-10-7-11-15-30)41-36(44)33(23-28(3)4)39-25-31(42-18-20-46-21-19-42)17-16-29-12-8-6-9-13-29/h6-15,27-28,31-34,39H,16-26H2,1-5H3,(H,40,45)(H,41,44).

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

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide has a molecular weight of 648.89 g/mol, XLogP of 3.94, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[(2-morpholin-4-yl-4-phenylbutyl)amino]pentanamide is sourced from PubChem (CID 175058665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).