(2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

C30H43F2N3O6 — CID 159721091

About (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide

(2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (PubChem CID 159721091) has the molecular formula C30H43F2N3O6 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• PubChem CID: 159721091
• Molecular Formula: C30H43F2N3O6
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.31
• IUPAC Name: (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1(C)CC1
• InChI: InChI=1S/C30H43F2N3O6/c1-20(2)15-22(28(39)34-23(27(38)30(3)9-10-30)16-21-7-5-4-6-8-21)17-25(36)24(19-41-29(31)32)33-26(37)18-35-11-13-40-14-12-35/h4-8,20,22-24,29H,9-19H2,1-3H3,(H,33,37)(H,34,39)/t22-,23+,24+/m1/s1
• InChIKey: NAAVNVHFCGNXJS-SGNDLWITSA-N
• XLogP: 2.76
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The IUPAC name of (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide (CID 159721091) is (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The canonical SMILES for (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is CC(C)C[C@H](CC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C1(C)CC1.

What is the InChIKey of (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

The InChIKey is NAAVNVHFCGNXJS-SGNDLWITSA-N. The full InChI is InChI=1S/C30H43F2N3O6/c1-20(2)15-22(28(39)34-23(27(38)30(3)9-10-30)16-21-7-5-4-6-8-21)17-25(36)24(19-41-29(31)32)33-26(37)18-35-11-13-40-14-12-35/h4-8,20,22-24,29H,9-19H2,1-3H3,(H,33,37)(H,34,39)/t22-,23+,24+/m1/s1.

What are the key properties of (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide?

(2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide has a molecular weight of 579.69 g/mol, XLogP of 2.76, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-6-(difluoromethoxy)-N-[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide is sourced from PubChem (CID 159721091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).