4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C34H53N5O7 — CID 163657390

About 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 163657390) has the molecular formula C34H53N5O7 and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 163657390
• Molecular Formula: C34H53N5O7
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.39
• IUPAC Name: 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C34H53N5O7/c1-22(2)18-27(30(41)34(6)21-46-34)37-31(42)24(5)35-33(44)28(19-23(3)4)38-32(43)26(13-12-25-10-8-7-9-11-25)36-29(40)20-39-14-16-45-17-15-39/h7-11,22-24,26-28H,12-21H2,1-6H3,(H,35,44)(H,36,40)(H,37,42)(H,38,43)
• InChIKey: IRLBYVIMOROEON-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 158.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	1.36
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 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 163657390) is 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]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-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(C)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-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is IRLBYVIMOROEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O7/c1-22(2)18-27(30(41)34(6)21-46-34)37-31(42)24(5)35-33(44)28(19-23(3)4)38-32(43)26(13-12-25-10-8-7-9-11-25)36-29(40)20-39-14-16-45-17-15-39/h7-11,22-24,26-28H,12-21H2,1-6H3,(H,35,44)(H,36,40)(H,37,42)(H,38,43).

What are the key properties of 4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 643.83 g/mol, XLogP of 1.36, 18 rotatable bonds, 4 hydrogen bond donors, and 8 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-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 163657390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).