(2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

C24H37F4N3O8 — CID 158022959

About (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

(2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 158022959) has the molecular formula C24H37F4N3O8 and a molecular weight of 571.57 g/mol. Its IUPAC name is (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• PubChem CID: 158022959
• Molecular Formula: C24H37F4N3O8
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.25
• IUPAC Name: (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](COC(F)F)CC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C24H37F4N3O8/c1-14(2)8-16(20(34)24(3)13-39-24)30-21(35)15(11-37-22(25)26)9-18(32)17(12-38-23(27)28)29-19(33)10-31-4-6-36-7-5-31/h14-17,22-23H,4-13H2,1-3H3,(H,29,33)(H,30,35)/t15-,16-,17-,24+/m0/s1
• InChIKey: FGGRDKXSOZQION-WWMOSFEBSA-N
• XLogP: 0.75
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The IUPAC name of (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (CID 158022959) is (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

What is the SMILES notation for (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The canonical SMILES for (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is CC(C)C[C@H](NC(=O)[C@H](COC(F)F)CC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The InChIKey is FGGRDKXSOZQION-WWMOSFEBSA-N. The full InChI is InChI=1S/C24H37F4N3O8/c1-14(2)8-16(20(34)24(3)13-39-24)30-21(35)15(11-37-22(25)26)9-18(32)17(12-38-23(27)28)29-19(33)10-31-4-6-36-7-5-31/h14-17,22-23H,4-13H2,1-3H3,(H,29,33)(H,30,35)/t15-,16-,17-,24+/m0/s1.

What are the key properties of (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

(2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide has a molecular weight of 571.57 g/mol, XLogP of 0.75, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is sourced from PubChem (CID 158022959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).