4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

C39H51N5O7S — CID 73052461

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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 73052461) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 73052461
• Molecular Formula: C39H51N5O7S
• Molecular Weight: 733.93 g/mol
• Exact Mass: 733.35
• 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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)Cc1csc(=O)[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C39H51N5O7S/c1-24(2)18-30(34(46)39(5)23-51-39)42-37(49)32(20-27-14-10-7-11-15-27)44-36(48)31(19-25(3)4)43-35(47)29(17-16-26-12-8-6-9-13-26)41-33(45)21-28-22-52-38(50)40-28/h6-15,22,24-25,29-32H,16-21,23H2,1-5H3,(H,40,50)(H,41,45)(H,42,49)(H,43,47)(H,44,48)
• InChIKey: UAGCPYJVVYFLPW-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 178.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.93
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (CID 73052461) 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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)Cc1csc(=O)[nH]1)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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is UAGCPYJVVYFLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-24(2)18-30(34(46)39(5)23-51-39)42-37(49)32(20-27-14-10-7-11-15-27)44-36(48)31(19-25(3)4)43-35(47)29(17-16-26-12-8-6-9-13-26)41-33(45)21-28-22-52-38(50)40-28/h6-15,22,24-25,29-32H,16-21,23H2,1-5H3,(H,40,50)(H,41,45)(H,42,49)(H,43,47)(H,44,48).

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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]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-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 733.93 g/mol, XLogP of 3.24, 20 rotatable bonds, 5 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-oxo-3-phenylpropan-2-yl]-2-[[2-[[2-(2-oxo-3H-1,3-thiazol-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 73052461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).