(2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

C42H58F3N5O7 — CID 162558414

About (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 162558414) has the molecular formula C42H58F3N5O7 and a molecular weight of 801.95 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 162558414
• Molecular Formula: C42H58F3N5O7
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.43
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)N(C)C(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C42H58F3N5O7/c1-27(2)22-32(37(52)41(5)26-57-41)46-39(54)34(24-30-12-15-31(16-13-30)42(43,44)45)47-38(53)33(23-28(3)4)48-40(55)35(17-14-29-10-8-7-9-11-29)49(6)36(51)25-50-18-20-56-21-19-50/h7-13,15-16,27-28,32-35H,14,17-26H2,1-6H3,(H,46,54)(H,47,53)(H,48,55)/t32?,33-,34-,35-,41+/m0/s1
• InChIKey: SOYDCOJMYJSKSU-RWRWIUBNSA-N
• XLogP: 3.94
• TPSA: 149.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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 (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide (CID 162558414) is (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)CC(NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)N(C)C(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is SOYDCOJMYJSKSU-RWRWIUBNSA-N. The full InChI is InChI=1S/C42H58F3N5O7/c1-27(2)22-32(37(52)41(5)26-57-41)46-39(54)34(24-30-12-15-31(16-13-30)42(43,44)45)47-38(53)33(23-28(3)4)48-40(55)35(17-14-29-10-8-7-9-11-29)49(6)36(51)25-50-18-20-56-21-19-50/h7-13,15-16,27-28,32-35H,14,17-26H2,1-6H3,(H,46,54)(H,47,53)(H,48,55)/t32?,33-,34-,35-,41+/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 801.95 g/mol, XLogP of 3.94, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-[[(2S)-2-[methyl-(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 162558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).