(2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide

C27H37F3N4O7 — CID 146587945

About (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide

(2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide (PubChem CID 146587945) has the molecular formula C27H37F3N4O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide
• PubChem CID: 146587945
• Molecular Formula: C27H37F3N4O7
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide
• SMILES: COc1ccc(CC[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(F)(F)F)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C27H37F3N4O7/c1-17(31-22(35)15-34-10-12-40-13-11-34)24(37)32-20(9-6-18-4-7-19(39-3)8-5-18)25(38)33-21(14-27(28,29)30)23(36)26(2)16-41-26/h4-5,7-8,17,20-21H,6,9-16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t17-,20-,21-,26+/m0/s1
• InChIKey: LRISLQREOXMSSG-KOMKCCMPSA-N
• XLogP: 0.74
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	0.74
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-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide?

The IUPAC name of (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide (CID 146587945) is (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide.

What is the SMILES notation for (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide?

The canonical SMILES for (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide is COc1ccc(CC[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC(F)(F)F)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide?

The InChIKey is LRISLQREOXMSSG-KOMKCCMPSA-N. The full InChI is InChI=1S/C27H37F3N4O7/c1-17(31-22(35)15-34-10-12-40-13-11-34)24(37)32-20(9-6-18-4-7-19(39-3)8-5-18)25(38)33-21(14-27(28,29)30)23(36)26(2)16-41-26/h4-5,7-8,17,20-21H,6,9-16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t17-,20-,21-,26+/m0/s1.

What are the key properties of (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide?

(2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide has a molecular weight of 586.61 g/mol, XLogP of 0.74, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-N-[(2S)-4,4,4-trifluoro-1-[(2R)-2-methyloxiran-2-yl]-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 146587945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).