(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide

C27H41F6N5O10 — CID 90041850

About (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide

(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide (PubChem CID 90041850) has the molecular formula C27H41F6N5O10 and a molecular weight of 709.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide
• PubChem CID: 90041850
• Molecular Formula: C27H41F6N5O10
• Molecular Weight: 709.64 g/mol
• Exact Mass: 709.28
• IUPAC Name: (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide
• SMILES: COC(F)(F)[C@@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(F)(F)OC
• InChI: InChI=1S/C27H41F6N5O10/c1-14(2)10-15(20(40)25(3)13-48-25)35-22(42)18(26(30,31)44-4)37-23(43)19(27(32,33)45-5)36-21(41)16(12-47-24(28)29)34-17(39)11-38-6-8-46-9-7-38/h14-16,18-19,24H,6-13H2,1-5H3,(H,34,39)(H,35,42)(H,36,41)(H,37,43)/t15-,16-,18-,19-,25+/m0/s1
• InChIKey: GERKVHWNRBNZPY-UIWDDNLGSA-N
• XLogP: -0.62
• TPSA: 186.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.64
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide?

The IUPAC name of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide (CID 90041850) is (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide.

What is the SMILES notation for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide?

The canonical SMILES for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide is COC(F)(F)[C@@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(F)(F)OC.

What is the InChIKey of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide?

The InChIKey is GERKVHWNRBNZPY-UIWDDNLGSA-N. The full InChI is InChI=1S/C27H41F6N5O10/c1-14(2)10-15(20(40)25(3)13-48-25)35-22(42)18(26(30,31)44-4)37-23(43)19(27(32,33)45-5)36-21(41)16(12-47-24(28)29)34-17(39)11-38-6-8-46-9-7-38/h14-16,18-19,24H,6-13H2,1-5H3,(H,34,39)(H,35,42)(H,36,41)(H,37,43)/t15-,16-,18-,19-,25+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide?

(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide has a molecular weight of 709.64 g/mol, XLogP of -0.62, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-3,3-difluoro-3-methoxypropanamide is sourced from PubChem (CID 90041850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).