4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide

C30H41F4N5O9 — CID 144576447

About 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide

4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide (PubChem CID 144576447) has the molecular formula C30H41F4N5O9 and a molecular weight of 691.68 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide
• PubChem CID: 144576447
• Molecular Formula: C30H41F4N5O9
• Molecular Weight: 691.68 g/mol
• Exact Mass: 691.28
• IUPAC Name: 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide
• SMILES: CC(NC(=O)[C@H](COC(F)F)NC(=O)C(CCOC(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C1(C)CO1
• InChI: InChI=1S/C30H41F4N5O9/c1-18(24(41)30(2)17-48-30)35-27(44)22(16-47-29(33)34)38-25(42)20(8-11-46-28(31)32)37-26(43)21(14-19-6-4-3-5-7-19)36-23(40)15-39-9-12-45-13-10-39/h3-7,18,20-22,28-29H,8-17H2,1-2H3,(H,35,44)(H,36,40)(H,37,43)(H,38,42)/t18?,20?,21-,22-,30?/m0/s1
• InChIKey: PBORREWUZSWZHK-ILXHDPGKSA-N
• XLogP: -0.25
• TPSA: 176.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide (CID 144576447) is 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide is CC(NC(=O)[C@H](COC(F)F)NC(=O)C(CCOC(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)C1(C)CO1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide?

The InChIKey is PBORREWUZSWZHK-ILXHDPGKSA-N. The full InChI is InChI=1S/C30H41F4N5O9/c1-18(24(41)30(2)17-48-30)35-27(44)22(16-47-29(33)34)38-25(42)20(8-11-46-28(31)32)37-26(43)21(14-19-6-4-3-5-7-19)36-23(40)15-39-9-12-45-13-10-39/h3-7,18,20-22,28-29H,8-17H2,1-2H3,(H,35,44)(H,36,40)(H,37,43)(H,38,42)/t18?,20?,21-,22-,30?/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide?

4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide has a molecular weight of 691.68 g/mol, XLogP of -0.25, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(2S)-3-(difluoromethoxy)-1-[[1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]butanamide is sourced from PubChem (CID 144576447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).