(2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C41H61N3O5S — CID 139404721

About (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 139404721) has the molecular formula C41H61N3O5S and a molecular weight of 708.02 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 139404721
• Molecular Formula: C41H61N3O5S
• Molecular Weight: 708.02 g/mol
• Exact Mass: 707.43
• IUPAC Name: (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CC(C)CCCCS[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C41H61N3O5S/c1-28(2)16-14-15-23-50-36(22-21-31-17-10-8-11-18-31)40(48)44-34(25-30(5)6)38(46)43-35(26-32-19-12-9-13-20-32)39(47)42-33(24-29(3)4)37(45)41(7)27-49-41/h8-13,17-20,28-30,33-36H,14-16,21-27H2,1-7H3,(H,42,47)(H,43,46)(H,44,48)/t33?,34-,35-,36-,41+/m0/s1
• InChIKey: TUMTUVGFOYIHKU-KYSGBYAVSA-N
• XLogP: 6.69
• TPSA: 116.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.02
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 139404721) is (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(C)CCCCS[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is TUMTUVGFOYIHKU-KYSGBYAVSA-N. The full InChI is InChI=1S/C41H61N3O5S/c1-28(2)16-14-15-23-50-36(22-21-31-17-10-8-11-18-31)40(48)44-34(25-30(5)6)38(46)43-35(26-32-19-12-9-13-20-32)39(47)42-33(24-29(3)4)37(45)41(7)27-49-41/h8-13,17-20,28-30,33-36H,14-16,21-27H2,1-7H3,(H,42,47)(H,43,46)(H,44,48)/t33?,34-,35-,36-,41+/m0/s1.

What are the key properties of (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

(2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 708.02 g/mol, XLogP of 6.69, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-2-[[(2S)-2-(5-methylhexylsulfanyl)-4-phenylbutanoyl]amino]-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 139404721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).