5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide

C39H46N6O7S — CID 155541717

About 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 155541717) has the molecular formula C39H46N6O7S and a molecular weight of 742.90 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 155541717
• Molecular Formula: C39H46N6O7S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.31
• IUPAC Name: 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1
• InChI: InChI=1S/C39H46N6O7S/c1-24(2)17-30(34(46)39(4)22-51-39)42-36(48)31(19-27-13-9-6-10-14-27)43-37(49)32(20-28-21-53-23-40-28)44-35(47)29(16-15-26-11-7-5-8-12-26)41-38(50)33-18-25(3)52-45-33/h5-14,18,21,23-24,29-32H,15-17,19-20,22H2,1-4H3,(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t29-,30-,31-,32-,39+/m0/s1
• InChIKey: JAWSZECZJHUHBG-ZSMRNREKSA-N
• XLogP: 3.51
• TPSA: 184.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide (CID 155541717) is 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)no1.

What is the InChIKey of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is JAWSZECZJHUHBG-ZSMRNREKSA-N. The full InChI is InChI=1S/C39H46N6O7S/c1-24(2)17-30(34(46)39(4)22-51-39)42-36(48)31(19-27-13-9-6-10-14-27)43-37(49)32(20-28-21-53-23-40-28)44-35(47)29(16-15-26-11-7-5-8-12-26)41-38(50)33-18-25(3)52-45-33/h5-14,18,21,23-24,29-32H,15-17,19-20,22H2,1-4H3,(H,41,50)(H,42,48)(H,43,49)(H,44,47)/t29-,30-,31-,32-,39+/m0/s1.

What are the key properties of 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 742.90 g/mol, XLogP of 3.51, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155541717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).