(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]-4-methylpentanamide

C29H47F4N5O9 — CID 90042908

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]-4-methylpentanamide

(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]-4-methylpentanamide (PubChem CID 90042908) has the molecular formula C29H47F4N5O9 and a molecular weight of 685.71 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]-4-methylpentanamide.

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]-4-methylpentanamide
• PubChem CID: 90042908
• Molecular Formula: C29H47F4N5O9
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.33
• 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]-4-methylpentanamide
• SMILES: COC(F)(F)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C29H47F4N5O9/c1-16(2)11-18(23(40)28(5)15-47-28)35-26(43)22(29(32,33)44-6)37-24(41)19(12-17(3)4)36-25(42)20(14-46-27(30)31)34-21(39)13-38-7-9-45-10-8-38/h16-20,22,27H,7-15H2,1-6H3,(H,34,39)(H,35,43)(H,36,42)(H,37,41)/t18-,19-,20-,22-,28+/m0/s1
• InChIKey: GKBLKPROPDHWIX-GYPKMOMRSA-N
• XLogP: 0.19
• TPSA: 176.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	0.19
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 (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]-4-methylpentanamide?

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]-4-methylpentanamide (CID 90042908) 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]-4-methylpentanamide.

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]-4-methylpentanamide?

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]-4-methylpentanamide is COC(F)(F)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

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]-4-methylpentanamide?

The InChIKey is GKBLKPROPDHWIX-GYPKMOMRSA-N. The full InChI is InChI=1S/C29H47F4N5O9/c1-16(2)11-18(23(40)28(5)15-47-28)35-26(43)22(29(32,33)44-6)37-24(41)19(12-17(3)4)36-25(42)20(14-46-27(30)31)34-21(39)13-38-7-9-45-10-8-38/h16-20,22,27H,7-15H2,1-6H3,(H,34,39)(H,35,43)(H,36,42)(H,37,41)/t18-,19-,20-,22-,28+/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]-4-methylpentanamide?

(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]-4-methylpentanamide has a molecular weight of 685.71 g/mol, XLogP of 0.19, 20 rotatable bonds, 4 hydrogen bond donors, and 10 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]-4-methylpentanamide is sourced from PubChem (CID 90042908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).