(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide

C37H52N4O6 — CID 121336088

About (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide (PubChem CID 121336088) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide
• PubChem CID: 121336088
• Molecular Formula: C37H52N4O6
• Molecular Weight: 648.85 g/mol
• Exact Mass: 648.39
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide
• SMILES: CCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C37H52N4O6/c1-7-32(42)38-28(19-18-26-14-10-8-11-15-26)34(44)40-30(21-25(4)5)35(45)41-31(22-27-16-12-9-13-17-27)36(46)39-29(20-24(2)3)33(43)37(6)23-47-37/h8-17,24-25,28-31H,7,18-23H2,1-6H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)/t28-,29-,30-,31-,37+/m0/s1
• InChIKey: OAFOXHCEXGIOOT-QTFZJSDKSA-N
• XLogP: 3.66
• TPSA: 146.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.85
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide (CID 121336088) is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide is CCC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide?

The InChIKey is OAFOXHCEXGIOOT-QTFZJSDKSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-7-32(42)38-28(19-18-26-14-10-8-11-15-26)34(44)40-30(21-25(4)5)35(45)41-31(22-27-16-12-9-13-17-27)36(46)39-29(20-24(2)3)33(43)37(6)23-47-37/h8-17,24-25,28-31H,7,18-23H2,1-6H3,(H,38,42)(H,39,46)(H,40,44)(H,41,45)/t28-,29-,30-,31-,37+/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide has a molecular weight of 648.85 g/mol, XLogP of 3.66, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(propanoylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 121336088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).