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

C41H53N5O5S — CID 129144985

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

4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide (PubChem CID 129144985) has the molecular formula C41H53N5O5S and a molecular weight of 727.97 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide
• PubChem CID: 129144985
• Molecular Formula: C41H53N5O5S
• Molecular Weight: 727.97 g/mol
• Exact Mass: 727.38
• IUPAC Name: 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C41H53N5O5S/c1-27(2)23-33(36(47)41(5)26-51-41)43-39(50)35(25-30-17-11-7-12-18-30)45-38(49)34(24-28(3)4)44-37(48)32(22-21-29-15-9-6-10-16-29)46-40(52)42-31-19-13-8-14-20-31/h6-20,27-28,32-35H,21-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)(H2,42,46,52)/t32-,33?,34?,35-,41+/m0/s1
• InChIKey: AYJLHGFJELXEOU-KXSRGFEPSA-N
• XLogP: 5.12
• TPSA: 140.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide (CID 129144985) is 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide.

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

The canonical SMILES for 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[C@@]1(C)CO1.

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

The InChIKey is AYJLHGFJELXEOU-KXSRGFEPSA-N. The full InChI is InChI=1S/C41H53N5O5S/c1-27(2)23-33(36(47)41(5)26-51-41)43-39(50)35(25-30-17-11-7-12-18-30)45-38(49)34(24-28(3)4)44-37(48)32(22-21-29-15-9-6-10-16-29)46-40(52)42-31-19-13-8-14-20-31/h6-20,27-28,32-35H,21-26H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)(H2,42,46,52)/t32-,33?,34?,35-,41+/m0/s1.

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

4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide has a molecular weight of 727.97 g/mol, XLogP of 5.12, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 129144985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).